N,N-bis(2-bromoethyl)-2-methyl-4-nitro-6-(4-pyridin-4-ylpiperazin-1-yl)sulfonylaniline;N,N-bis(2-bromoethyl)-4-nitro-2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]sulfonyl-6-(trifluoromethyl)aniline;N,N-bis(2-bromoethyl)-4-nitro-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]sulfonyl-6-(trifluoromethyl)aniline;N,N-bis(2-bromoethyl)-4-nitro-2-[4-(pyridin-4-ylmethyl)piperazin-1-yl]sulfonyl-6-(trifluoromethyl)aniline;N,N-bis(2-bromoethyl)-4-nitro-2-(4-pyridin-3-ylpiperazin-1-yl)sulfonyl-6-(trifluoromethyl)aniline

C103H119Br10F12N25O20S5 — CID 158729375

About N,N-bis(2-bromoethyl)-2-methyl-4-nitro-6-(4-pyridin-4-ylpiperazin-1-yl)sulfonylaniline;N,N-bis(2-bromoethyl)-4-nitro-2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]sulfonyl-6-(trifluoromethyl)aniline;N,N-bis(2-bromoethyl)-4-nitro-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]sulfonyl-6-(trifluoromethyl)aniline;N,N-bis(2-bromoethyl)-4-nitro-2-[4-(pyridin-4-ylmethyl)piperazin-1-yl]sulfonyl-6-(trifluoromethyl)aniline;N,N-bis(2-bromoethyl)-4-nitro-2-(4-pyridin-3-ylpiperazin-1-yl)sulfonyl-6-(trifluoromethyl)aniline

N,N-bis(2-bromoethyl)-2-methyl-4-nitro-6-(4-pyridin-4-ylpiperazin-1-yl)sulfonylaniline;N,N-bis(2-bromoethyl)-4-nitro-2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]sulfonyl-6-(trifluoromethyl)aniline;N,N-bis(2-bromoethyl)-4-nitro-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]sulfonyl-6-(trifluoromethyl)aniline;N,N-bis(2-bromoethyl)-4-nitro-2-[4-(pyridin-4-ylmethyl)piperazin-1-yl]sulfonyl-6-(trifluoromethyl)aniline;N,N-bis(2-bromoethyl)-4-nitro-2-(4-pyridin-3-ylpiperazin-1-yl)sulfonyl-6-(trifluoromethyl)aniline (PubChem CID 158729375) has the molecular formula C103H119Br10F12N25O20S5 and a molecular weight of 3214.59 g/mol. Its IUPAC name is N,N-bis(2-bromoethyl)-2-methyl-4-nitro-6-(4-pyridin-4-ylpiperazin-1-yl)sulfonylaniline;N,N-bis(2-bromoethyl)-4-nitro-2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]sulfonyl-6-(trifluoromethyl)aniline;N,N-bis(2-bromoethyl)-4-nitro-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]sulfonyl-6-(trifluoromethyl)aniline;N,N-bis(2-bromoethyl)-4-nitro-2-[4-(pyridin-4-ylmethyl)piperazin-1-yl]sulfonyl-6-(trifluoromethyl)aniline;N,N-bis(2-bromoethyl)-4-nitro-2-(4-pyridin-3-ylpiperazin-1-yl)sulfonyl-6-(trifluoromethyl)aniline.

Molecular Properties

• Compound Name: N,N-bis(2-bromoethyl)-2-methyl-4-nitro-6-(4-pyridin-4-ylpiperazin-1-yl)sulfonylaniline;N,N-bis(2-bromoethyl)-4-nitro-2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]sulfonyl-6-(trifluoromethyl)aniline;N,N-bis(2-bromoethyl)-4-nitro-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]sulfonyl-6-(trifluoromethyl)aniline;N,N-bis(2-bromoethyl)-4-nitro-2-[4-(pyridin-4-ylmethyl)piperazin-1-yl]sulfonyl-6-(trifluoromethyl)aniline;N,N-bis(2-bromoethyl)-4-nitro-2-(4-pyridin-3-ylpiperazin-1-yl)sulfonyl-6-(trifluoromethyl)aniline
• PubChem CID: 158729375
• Molecular Formula: C103H119Br10F12N25O20S5
• Molecular Weight: 3214.59 g/mol
• Exact Mass: 3202.93
• IUPAC Name: N,N-bis(2-bromoethyl)-2-methyl-4-nitro-6-(4-pyridin-4-ylpiperazin-1-yl)sulfonylaniline;N,N-bis(2-bromoethyl)-4-nitro-2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]sulfonyl-6-(trifluoromethyl)aniline;N,N-bis(2-bromoethyl)-4-nitro-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]sulfonyl-6-(trifluoromethyl)aniline;N,N-bis(2-bromoethyl)-4-nitro-2-[4-(pyridin-4-ylmethyl)piperazin-1-yl]sulfonyl-6-(trifluoromethyl)aniline;N,N-bis(2-bromoethyl)-4-nitro-2-(4-pyridin-3-ylpiperazin-1-yl)sulfonyl-6-(trifluoromethyl)aniline
• SMILES: Cc1cc([N+](=O)[O-])cc(S(=O)(=O)N2CCN(c3ccncc3)CC2)c1N(CCBr)CCBr.O=[N+]([O-])c1cc(C(F)(F)F)c(N(CCBr)CCBr)c(S(=O)(=O)N2CCN(Cc3ccccn3)CC2)c1.O=[N+]([O-])c1cc(C(F)(F)F)c(N(CCBr)CCBr)c(S(=O)(=O)N2CCN(Cc3cccnc3)CC2)c1.O=[N+]([O-])c1cc(C(F)(F)F)c(N(CCBr)CCBr)c(S(=O)(=O)N2CCN(Cc3ccncc3)CC2)c1.O=[N+]([O-])c1cc(C(F)(F)F)c(N(CCBr)CCBr)c(S(=O)(=O)N2CCN(c3cccnc3)CC2)c1
• InChI: InChI=1S/3C21H24Br2F3N5O4S.C20H22Br2F3N5O4S.C20H25Br2N5O4S/c22-3-7-29(8-4-23)20-18(21(24,25)26)13-17(31(32)33)14-19(20)36(34,35)30-11-9-28(10-12-30)15-16-1-5-27-6-2-16;22-3-6-29(7-4-23)20-18(21(24,25)26)12-17(31(32)33)13-19(20)36(34,35)30-10-8-28(9-11-30)15-16-2-1-5-27-14-16;22-4-7-29(8-5-23)20-18(21(24,25)26)13-17(31(32)33)14-19(20)36(34,35)30-11-9-28(10-12-30)15-16-3-1-2-6-27-16;21-3-6-28(7-4-22)19-17(20(23,24)25)12-16(30(31)32)13-18(19)35(33,34)29-10-8-27(9-11-29)15-2-1-5-26-14-15;1-16-14-18(27(28)29)15-19(20(16)25(8-4-21)9-5-22)32(30,31)26-12-10-24(11-13-26)17-2-6-23-7-3-17/h1-2,5-6,13-14H,3-4,7-12,15H2;1-2,5,12-14H,3-4,6-11,15H2;1-3,6,13-14H,4-5,7-12,15H2;1-2,5,12-14H,3-4,6-11H2;2-3,6-7,14-15H,4-5,8-13H2,1H3
• InChIKey: IKXAGHOIEYIVRG-UHFFFAOYSA-N
• XLogP: 19.85
• TPSA: 499.45 Ų
• H-Bond Acceptors: 35
• Rotatable Bonds: 48
• Heavy Atoms: 175
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3214.59
LogP ≤ 5	19.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N,N-bis(2-bromoethyl)-2-methyl-4-nitro-6-(4-pyridin-4-ylpiperazin-1-yl)sulfonylaniline;N,N-bis(2-bromoethyl)-4-nitro-2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]sulfonyl-6-(trifluoromethyl)aniline;N,N-bis(2-bromoethyl)-4-nitro-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]sulfonyl-6-(trifluoromethyl)aniline;N,N-bis(2-bromoethyl)-4-nitro-2-[4-(pyridin-4-ylmethyl)piperazin-1-yl]sulfonyl-6-(trifluoromethyl)aniline;N,N-bis(2-bromoethyl)-4-nitro-2-(4-pyridin-3-ylpiperazin-1-yl)sulfonyl-6-(trifluoromethyl)aniline?

The IUPAC name of N,N-bis(2-bromoethyl)-2-methyl-4-nitro-6-(4-pyridin-4-ylpiperazin-1-yl)sulfonylaniline;N,N-bis(2-bromoethyl)-4-nitro-2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]sulfonyl-6-(trifluoromethyl)aniline;N,N-bis(2-bromoethyl)-4-nitro-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]sulfonyl-6-(trifluoromethyl)aniline;N,N-bis(2-bromoethyl)-4-nitro-2-[4-(pyridin-4-ylmethyl)piperazin-1-yl]sulfonyl-6-(trifluoromethyl)aniline;N,N-bis(2-bromoethyl)-4-nitro-2-(4-pyridin-3-ylpiperazin-1-yl)sulfonyl-6-(trifluoromethyl)aniline (CID 158729375) is N,N-bis(2-bromoethyl)-2-methyl-4-nitro-6-(4-pyridin-4-ylpiperazin-1-yl)sulfonylaniline;N,N-bis(2-bromoethyl)-4-nitro-2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]sulfonyl-6-(trifluoromethyl)aniline;N,N-bis(2-bromoethyl)-4-nitro-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]sulfonyl-6-(trifluoromethyl)aniline;N,N-bis(2-bromoethyl)-4-nitro-2-[4-(pyridin-4-ylmethyl)piperazin-1-yl]sulfonyl-6-(trifluoromethyl)aniline;N,N-bis(2-bromoethyl)-4-nitro-2-(4-pyridin-3-ylpiperazin-1-yl)sulfonyl-6-(trifluoromethyl)aniline.

What is the SMILES notation for N,N-bis(2-bromoethyl)-2-methyl-4-nitro-6-(4-pyridin-4-ylpiperazin-1-yl)sulfonylaniline;N,N-bis(2-bromoethyl)-4-nitro-2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]sulfonyl-6-(trifluoromethyl)aniline;N,N-bis(2-bromoethyl)-4-nitro-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]sulfonyl-6-(trifluoromethyl)aniline;N,N-bis(2-bromoethyl)-4-nitro-2-[4-(pyridin-4-ylmethyl)piperazin-1-yl]sulfonyl-6-(trifluoromethyl)aniline;N,N-bis(2-bromoethyl)-4-nitro-2-(4-pyridin-3-ylpiperazin-1-yl)sulfonyl-6-(trifluoromethyl)aniline?

The canonical SMILES for N,N-bis(2-bromoethyl)-2-methyl-4-nitro-6-(4-pyridin-4-ylpiperazin-1-yl)sulfonylaniline;N,N-bis(2-bromoethyl)-4-nitro-2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]sulfonyl-6-(trifluoromethyl)aniline;N,N-bis(2-bromoethyl)-4-nitro-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]sulfonyl-6-(trifluoromethyl)aniline;N,N-bis(2-bromoethyl)-4-nitro-2-[4-(pyridin-4-ylmethyl)piperazin-1-yl]sulfonyl-6-(trifluoromethyl)aniline;N,N-bis(2-bromoethyl)-4-nitro-2-(4-pyridin-3-ylpiperazin-1-yl)sulfonyl-6-(trifluoromethyl)aniline is Cc1cc([N+](=O)[O-])cc(S(=O)(=O)N2CCN(c3ccncc3)CC2)c1N(CCBr)CCBr.O=[N+]([O-])c1cc(C(F)(F)F)c(N(CCBr)CCBr)c(S(=O)(=O)N2CCN(Cc3ccccn3)CC2)c1.O=[N+]([O-])c1cc(C(F)(F)F)c(N(CCBr)CCBr)c(S(=O)(=O)N2CCN(Cc3cccnc3)CC2)c1.O=[N+]([O-])c1cc(C(F)(F)F)c(N(CCBr)CCBr)c(S(=O)(=O)N2CCN(Cc3ccncc3)CC2)c1.O=[N+]([O-])c1cc(C(F)(F)F)c(N(CCBr)CCBr)c(S(=O)(=O)N2CCN(c3cccnc3)CC2)c1.

What is the InChIKey of N,N-bis(2-bromoethyl)-2-methyl-4-nitro-6-(4-pyridin-4-ylpiperazin-1-yl)sulfonylaniline;N,N-bis(2-bromoethyl)-4-nitro-2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]sulfonyl-6-(trifluoromethyl)aniline;N,N-bis(2-bromoethyl)-4-nitro-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]sulfonyl-6-(trifluoromethyl)aniline;N,N-bis(2-bromoethyl)-4-nitro-2-[4-(pyridin-4-ylmethyl)piperazin-1-yl]sulfonyl-6-(trifluoromethyl)aniline;N,N-bis(2-bromoethyl)-4-nitro-2-(4-pyridin-3-ylpiperazin-1-yl)sulfonyl-6-(trifluoromethyl)aniline?

The InChIKey is IKXAGHOIEYIVRG-UHFFFAOYSA-N. The full InChI is InChI=1S/3C21H24Br2F3N5O4S.C20H22Br2F3N5O4S.C20H25Br2N5O4S/c22-3-7-29(8-4-23)20-18(21(24,25)26)13-17(31(32)33)14-19(20)36(34,35)30-11-9-28(10-12-30)15-16-1-5-27-6-2-16;22-3-6-29(7-4-23)20-18(21(24,25)26)12-17(31(32)33)13-19(20)36(34,35)30-10-8-28(9-11-30)15-16-2-1-5-27-14-16;22-4-7-29(8-5-23)20-18(21(24,25)26)13-17(31(32)33)14-19(20)36(34,35)30-11-9-28(10-12-30)15-16-3-1-2-6-27-16;21-3-6-28(7-4-22)19-17(20(23,24)25)12-16(30(31)32)13-18(19)35(33,34)29-10-8-27(9-11-29)15-2-1-5-26-14-15;1-16-14-18(27(28)29)15-19(20(16)25(8-4-21)9-5-22)32(30,31)26-12-10-24(11-13-26)17-2-6-23-7-3-17/h1-2,5-6,13-14H,3-4,7-12,15H2;1-2,5,12-14H,3-4,6-11,15H2;1-3,6,13-14H,4-5,7-12,15H2;1-2,5,12-14H,3-4,6-11H2;2-3,6-7,14-15H,4-5,8-13H2,1H3.

What are the key properties of N,N-bis(2-bromoethyl)-2-methyl-4-nitro-6-(4-pyridin-4-ylpiperazin-1-yl)sulfonylaniline;N,N-bis(2-bromoethyl)-4-nitro-2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]sulfonyl-6-(trifluoromethyl)aniline;N,N-bis(2-bromoethyl)-4-nitro-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]sulfonyl-6-(trifluoromethyl)aniline;N,N-bis(2-bromoethyl)-4-nitro-2-[4-(pyridin-4-ylmethyl)piperazin-1-yl]sulfonyl-6-(trifluoromethyl)aniline;N,N-bis(2-bromoethyl)-4-nitro-2-(4-pyridin-3-ylpiperazin-1-yl)sulfonyl-6-(trifluoromethyl)aniline?

N,N-bis(2-bromoethyl)-2-methyl-4-nitro-6-(4-pyridin-4-ylpiperazin-1-yl)sulfonylaniline;N,N-bis(2-bromoethyl)-4-nitro-2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]sulfonyl-6-(trifluoromethyl)aniline;N,N-bis(2-bromoethyl)-4-nitro-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]sulfonyl-6-(trifluoromethyl)aniline;N,N-bis(2-bromoethyl)-4-nitro-2-[4-(pyridin-4-ylmethyl)piperazin-1-yl]sulfonyl-6-(trifluoromethyl)aniline;N,N-bis(2-bromoethyl)-4-nitro-2-(4-pyridin-3-ylpiperazin-1-yl)sulfonyl-6-(trifluoromethyl)aniline has a molecular weight of 3214.59 g/mol, XLogP of 19.85, 48 rotatable bonds, 0 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-bis(2-bromoethyl)-2-methyl-4-nitro-6-(4-pyridin-4-ylpiperazin-1-yl)sulfonylaniline;N,N-bis(2-bromoethyl)-4-nitro-2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]sulfonyl-6-(trifluoromethyl)aniline;N,N-bis(2-bromoethyl)-4-nitro-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]sulfonyl-6-(trifluoromethyl)aniline;N,N-bis(2-bromoethyl)-4-nitro-2-[4-(pyridin-4-ylmethyl)piperazin-1-yl]sulfonyl-6-(trifluoromethyl)aniline;N,N-bis(2-bromoethyl)-4-nitro-2-(4-pyridin-3-ylpiperazin-1-yl)sulfonyl-6-(trifluoromethyl)aniline is sourced from PubChem (CID 158729375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).