4-bromo-N-[4-(4-nitrophenyl)sulfanylphenyl]benzenesulfonamide

C18H13BrN2O4S2 — CID 3841575

IUPAC4-bromo-N-[4-(4-nitrophenyl)sulfanylphenyl]benzenesulfonamide
SMILESO=[N+]([O-])c1ccc(Sc2ccc(NS(=O)(=O)c3ccc(Br)cc3)cc2)cc1
InChIInChI=1S/C18H13BrN2O4S2/c19-13-1-11-18(12-2-13)27(24,25)20-14-3-7-16(8-4-14)26-17-9-5-15(6-10-17)21(22)23/h1-12,20H
InChIKeySPOWJWCQSPLESE-UHFFFAOYSA-N
MW465.35 g/mol
LogP5.31
Rot. Bonds6

About 4-bromo-N-[4-(4-nitrophenyl)sulfanylphenyl]benzenesulfonamide

4-bromo-N-[4-(4-nitrophenyl)sulfanylphenyl]benzenesulfonamide (PubChem CID 3841575) has the molecular formula C18H13BrN2O4S2 and a molecular weight of 465.35 g/mol. Its IUPAC name is 4-bromo-N-[4-(4-nitrophenyl)sulfanylphenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-N-[4-(4-nitrophenyl)sulfanylphenyl]benzenesulfonamide
PubChem CID3841575
Molecular FormulaC18H13BrN2O4S2
Molecular Weight465.35 g/mol
Exact Mass463.95
IUPAC Name4-bromo-N-[4-(4-nitrophenyl)sulfanylphenyl]benzenesulfonamide
SMILESO=[N+]([O-])c1ccc(Sc2ccc(NS(=O)(=O)c3ccc(Br)cc3)cc2)cc1
InChIInChI=1S/C18H13BrN2O4S2/c19-13-1-11-18(12-2-13)27(24,25)20-14-3-7-16(8-4-14)26-17-9-5-15(6-10-17)21(22)23/h1-12,20H
InChIKeySPOWJWCQSPLESE-UHFFFAOYSA-N
XLogP5.31
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.35
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[4-(4-bromophenyl)sulfanylphenyl]sulfanyl-4-nitrobenzene
CID 11774413
N-(4-bromophenyl)-3-nitrobenzenesulfonamide
CID 598510
N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-4-nitrobenzenesulfonamide
CID 25418619
1-nitro-4-[4-[4-(4-nitrophenyl)sulfanylphenyl]sulfonylphenyl]sulfanylbenzene
CID 71326517
2,5-dichloro-N-[4-(4-nitrophenyl)sulfanylphenyl]benzenesulfonamide
CID 3728349
1-nitro-4-(4-nitrophenyl)sulfanylbenzene
CID 14655
N-ethyl-4-[(4-nitrophenyl)sulfonylamino]benzenesulfonamide
CID 2225731
4-ethyl-N-(4-nitrophenyl)benzenesulfonamide
CID 22774107
N-(4-amino-3-nitrophenyl)-4-bromobenzenesulfonamide
CID 27993401
N-(4-bromophenyl)-4-iodobenzenesulfonamide
CID 990484
(4-nitrophenyl) N-(4-bromophenyl)sulfamate
CID 10809337
N-(2,6-dimethylphenyl)-4-[(4-nitrophenyl)sulfonylamino]benzenesulfonamide
CID 2219506

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[4-(4-nitrophenyl)sulfanylphenyl]benzenesulfonamide?
The IUPAC name of 4-bromo-N-[4-(4-nitrophenyl)sulfanylphenyl]benzenesulfonamide (CID 3841575) is 4-bromo-N-[4-(4-nitrophenyl)sulfanylphenyl]benzenesulfonamide.
What is the SMILES notation for 4-bromo-N-[4-(4-nitrophenyl)sulfanylphenyl]benzenesulfonamide?
The canonical SMILES for 4-bromo-N-[4-(4-nitrophenyl)sulfanylphenyl]benzenesulfonamide is O=[N+]([O-])c1ccc(Sc2ccc(NS(=O)(=O)c3ccc(Br)cc3)cc2)cc1.
What is the InChIKey of 4-bromo-N-[4-(4-nitrophenyl)sulfanylphenyl]benzenesulfonamide?
The InChIKey is SPOWJWCQSPLESE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13BrN2O4S2/c19-13-1-11-18(12-2-13)27(24,25)20-14-3-7-16(8-4-14)26-17-9-5-15(6-10-17)21(22)23/h1-12,20H.
What are the key properties of 4-bromo-N-[4-(4-nitrophenyl)sulfanylphenyl]benzenesulfonamide?
4-bromo-N-[4-(4-nitrophenyl)sulfanylphenyl]benzenesulfonamide has a molecular weight of 465.35 g/mol, XLogP of 5.31, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[4-(4-nitrophenyl)sulfanylphenyl]benzenesulfonamide is sourced from PubChem (CID 3841575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).