N,N-bis(2-bromoethyl)-2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]sulfonyl-6-methyl-4-nitroaniline

C22H27Br2ClN4O4S — CID 156676503

About N,N-bis(2-bromoethyl)-2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]sulfonyl-6-methyl-4-nitroaniline

N,N-bis(2-bromoethyl)-2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]sulfonyl-6-methyl-4-nitroaniline (PubChem CID 156676503) has the molecular formula C22H27Br2ClN4O4S and a molecular weight of 638.81 g/mol. Its IUPAC name is N,N-bis(2-bromoethyl)-2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]sulfonyl-6-methyl-4-nitroaniline.

Molecular Properties

• Compound Name: N,N-bis(2-bromoethyl)-2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]sulfonyl-6-methyl-4-nitroaniline
• PubChem CID: 156676503
• Molecular Formula: C22H27Br2ClN4O4S
• Molecular Weight: 638.81 g/mol
• Exact Mass: 635.98
• IUPAC Name: N,N-bis(2-bromoethyl)-2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]sulfonyl-6-methyl-4-nitroaniline
• SMILES: Cc1cc([N+](=O)[O-])cc(S(=O)(=O)N2CCN(Cc3cccc(Cl)c3)CC2)c1N(CCBr)CCBr
• InChI: InChI=1S/C22H27Br2ClN4O4S/c1-17-13-20(29(30)31)15-21(22(17)27(7-5-23)8-6-24)34(32,33)28-11-9-26(10-12-28)16-18-3-2-4-19(25)14-18/h2-4,13-15H,5-12,16H2,1H3
• InChIKey: ZGTSRIKTSRKXOB-UHFFFAOYSA-N
• XLogP: 4.66
• TPSA: 87.00 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	638.81
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]sulfonyl-6-methyl-4-nitroaniline?

The IUPAC name of N,N-bis(2-bromoethyl)-2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]sulfonyl-6-methyl-4-nitroaniline (CID 156676503) is N,N-bis(2-bromoethyl)-2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]sulfonyl-6-methyl-4-nitroaniline.

What is the SMILES notation for N,N-bis(2-bromoethyl)-2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]sulfonyl-6-methyl-4-nitroaniline?

The canonical SMILES for N,N-bis(2-bromoethyl)-2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]sulfonyl-6-methyl-4-nitroaniline is Cc1cc([N+](=O)[O-])cc(S(=O)(=O)N2CCN(Cc3cccc(Cl)c3)CC2)c1N(CCBr)CCBr.

What is the InChIKey of N,N-bis(2-bromoethyl)-2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]sulfonyl-6-methyl-4-nitroaniline?

The InChIKey is ZGTSRIKTSRKXOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27Br2ClN4O4S/c1-17-13-20(29(30)31)15-21(22(17)27(7-5-23)8-6-24)34(32,33)28-11-9-26(10-12-28)16-18-3-2-4-19(25)14-18/h2-4,13-15H,5-12,16H2,1H3.

What are the key properties of N,N-bis(2-bromoethyl)-2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]sulfonyl-6-methyl-4-nitroaniline?

N,N-bis(2-bromoethyl)-2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]sulfonyl-6-methyl-4-nitroaniline has a molecular weight of 638.81 g/mol, XLogP of 4.66, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-bis(2-bromoethyl)-2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]sulfonyl-6-methyl-4-nitroaniline is sourced from PubChem (CID 156676503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).