N,N-bis(2-bromoethyl)-4-nitro-2-(4-phenylpiperazin-1-yl)sulfonylaniline

C20H24Br2N4O4S — CID 156676471

IUPACN,N-bis(2-bromoethyl)-4-nitro-2-(4-phenylpiperazin-1-yl)sulfonylaniline
SMILESO=[N+]([O-])c1ccc(N(CCBr)CCBr)c(S(=O)(=O)N2CCN(c3ccccc3)CC2)c1
InChIInChI=1S/C20H24Br2N4O4S/c21-8-10-24(11-9-22)19-7-6-18(26(27)28)16-20(19)31(29,30)25-14-12-23(13-15-25)17-4-2-1-3-5-17/h1-7,16H,8-15H2
InChIKeyRDCMVCIRUBCFCV-UHFFFAOYSA-N
MW576.31 g/mol
LogP3.70
Rot. Bonds9

About N,N-bis(2-bromoethyl)-4-nitro-2-(4-phenylpiperazin-1-yl)sulfonylaniline

N,N-bis(2-bromoethyl)-4-nitro-2-(4-phenylpiperazin-1-yl)sulfonylaniline (PubChem CID 156676471) has the molecular formula C20H24Br2N4O4S and a molecular weight of 576.31 g/mol. Its IUPAC name is N,N-bis(2-bromoethyl)-4-nitro-2-(4-phenylpiperazin-1-yl)sulfonylaniline.

Molecular Properties

Compound NameN,N-bis(2-bromoethyl)-4-nitro-2-(4-phenylpiperazin-1-yl)sulfonylaniline
PubChem CID156676471
Molecular FormulaC20H24Br2N4O4S
Molecular Weight576.31 g/mol
Exact Mass573.99
IUPAC NameN,N-bis(2-bromoethyl)-4-nitro-2-(4-phenylpiperazin-1-yl)sulfonylaniline
SMILESO=[N+]([O-])c1ccc(N(CCBr)CCBr)c(S(=O)(=O)N2CCN(c3ccccc3)CC2)c1
InChIInChI=1S/C20H24Br2N4O4S/c21-8-10-24(11-9-22)19-7-6-18(26(27)28)16-20(19)31(29,30)25-14-12-23(13-15-25)17-4-2-1-3-5-17/h1-7,16H,8-15H2
InChIKeyRDCMVCIRUBCFCV-UHFFFAOYSA-N
XLogP3.70
TPSA87.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.31
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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'}

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Related Compounds

2-[N-(2-bromoethyl)-4-nitro-2-(4-pyridin-4-ylpiperazin-1-yl)sulfonylanilino]ethyl methanesulfonate
CID 156676447
2-[N-(2-bromoethyl)-2-methyl-4-nitro-6-(4-phenylpiperazin-1-yl)sulfonylanilino]ethyl methanesulfonate
CID 156676609
2-[N-(2-bromoethyl)-2-(4-methylpiperazin-1-yl)sulfonyl-4-nitroanilino]ethyl methanesulfonate
CID 139535291
2-[N-(2-bromoethyl)-4-nitro-2-piperazin-1-ylsulfonylanilino]ethyl methanesulfonate
CID 139535304
N,N-bis(2-bromoethyl)-2-(6,8-dihydro-5H-1,7-naphthyridin-7-ylsulfonyl)-4-nitroaniline
CID 156676530
N-(2-bromoethyl)-N-ethynyl-2-morpholin-4-ylsulfonyl-4-nitroaniline
CID 170353120
2-[N-(2-bromoethyl)-2-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-6-methyl-4-nitroanilino]ethyl methanesulfonate
CID 156676533
3-[2-[(5-methyl-1,5-diazocan-1-yl)sulfonyl]-4-nitro-N-(3-sulfopropyl)anilino]propane-1-sulfonic acid
CID 170353097
N,N-bis(2-bromoethyl)-2-methyl-4-nitro-6-piperazin-1-ylsulfonylaniline
CID 139535447
methylidene-(4-nitrophenyl)-oxo-(4-phenylpiperazin-1-yl)-λ6-sulfane
CID 159485251
N,N-bis(2-bromoethyl)-2-ethynyl-6-morpholin-4-ylsulfonyl-4-nitroaniline
CID 156676449
1-(4-nitrophenyl)-4-(3-nitrophenyl)sulfonylpiperazine
CID 19682752

Frequently Asked Questions

What is the IUPAC name of N,N-bis(2-bromoethyl)-4-nitro-2-(4-phenylpiperazin-1-yl)sulfonylaniline?
The IUPAC name of N,N-bis(2-bromoethyl)-4-nitro-2-(4-phenylpiperazin-1-yl)sulfonylaniline (CID 156676471) is N,N-bis(2-bromoethyl)-4-nitro-2-(4-phenylpiperazin-1-yl)sulfonylaniline.
What is the SMILES notation for N,N-bis(2-bromoethyl)-4-nitro-2-(4-phenylpiperazin-1-yl)sulfonylaniline?
The canonical SMILES for N,N-bis(2-bromoethyl)-4-nitro-2-(4-phenylpiperazin-1-yl)sulfonylaniline is O=[N+]([O-])c1ccc(N(CCBr)CCBr)c(S(=O)(=O)N2CCN(c3ccccc3)CC2)c1.
What is the InChIKey of N,N-bis(2-bromoethyl)-4-nitro-2-(4-phenylpiperazin-1-yl)sulfonylaniline?
The InChIKey is RDCMVCIRUBCFCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24Br2N4O4S/c21-8-10-24(11-9-22)19-7-6-18(26(27)28)16-20(19)31(29,30)25-14-12-23(13-15-25)17-4-2-1-3-5-17/h1-7,16H,8-15H2.
What are the key properties of N,N-bis(2-bromoethyl)-4-nitro-2-(4-phenylpiperazin-1-yl)sulfonylaniline?
N,N-bis(2-bromoethyl)-4-nitro-2-(4-phenylpiperazin-1-yl)sulfonylaniline has a molecular weight of 576.31 g/mol, XLogP of 3.70, 9 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)-4-nitro-2-(4-phenylpiperazin-1-yl)sulfonylaniline is sourced from PubChem (CID 156676471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).