N-(3-aminophenyl)-3-(4-nitrophenyl)sulfanylbenzenesulfonamide

C18H15N3O4S2 — CID 16666590

IUPACN-(3-aminophenyl)-3-(4-nitrophenyl)sulfanylbenzenesulfonamide
SMILESNc1cccc(NS(=O)(=O)c2cccc(Sc3ccc([N+](=O)[O-])cc3)c2)c1
InChIInChI=1S/C18H15N3O4S2/c19-13-3-1-4-14(11-13)20-27(24,25)18-6-2-5-17(12-18)26-16-9-7-15(8-10-16)21(22)23/h1-12,20H,19H2
InChIKeyBOKFLEQOOYZPEF-UHFFFAOYSA-N
MW401.47 g/mol
LogP4.13
Rot. Bonds6

About N-(3-aminophenyl)-3-(4-nitrophenyl)sulfanylbenzenesulfonamide

N-(3-aminophenyl)-3-(4-nitrophenyl)sulfanylbenzenesulfonamide (PubChem CID 16666590) has the molecular formula C18H15N3O4S2 and a molecular weight of 401.47 g/mol. Its IUPAC name is N-(3-aminophenyl)-3-(4-nitrophenyl)sulfanylbenzenesulfonamide.

Molecular Properties

Compound NameN-(3-aminophenyl)-3-(4-nitrophenyl)sulfanylbenzenesulfonamide
PubChem CID16666590
Molecular FormulaC18H15N3O4S2
Molecular Weight401.47 g/mol
Exact Mass401.05
IUPAC NameN-(3-aminophenyl)-3-(4-nitrophenyl)sulfanylbenzenesulfonamide
SMILESNc1cccc(NS(=O)(=O)c2cccc(Sc3ccc([N+](=O)[O-])cc3)c2)c1
InChIInChI=1S/C18H15N3O4S2/c19-13-3-1-4-14(11-13)20-27(24,25)18-6-2-5-17(12-18)26-16-9-7-15(8-10-16)21(22)23/h1-12,20H,19H2
InChIKeyBOKFLEQOOYZPEF-UHFFFAOYSA-N
XLogP4.13
TPSA115.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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

3-amino-N-(3-fluoro-5-nitrophenyl)benzenesulfonamide
CID 107335361
4-bromo-N-[4-(4-nitrophenyl)sulfanylphenyl]benzenesulfonamide
CID 3841575
N-(3-chlorophenyl)-4-nitrobenzenesulfonamide
CID 2302993
3-amino-N-(2-bromo-4-nitrophenyl)benzenesulfonamide
CID 107810852
N-(3-aminophenyl)-3,4-difluorobenzenesulfonamide
CID 43167024
3-[(4-nitrophenyl)sulfonylamino]benzoic acid
CID 7938678
3-amino-N-(3-chlorophenyl)benzenesulfonamide
CID 3828479
1-nitro-4-[4-[4-(4-nitrophenyl)sulfanylphenyl]sulfonylphenyl]sulfanylbenzene
CID 71326517
[3-[(3-nitrophenyl)sulfonylamino]phenyl]boronic acid
CID 52940009
N-(3-diaminophosphoryloxyphenyl)-4-nitrobenzenesulfonamide
CID 23341646
N-[3-[(4-nitrophenyl)sulfonylamino]phenyl]cyclopropanecarboxamide
CID 35540750
3-amino-4-methoxy-N-(3-nitrophenyl)benzenesulfonamide
CID 22759589

Frequently Asked Questions

What is the IUPAC name of N-(3-aminophenyl)-3-(4-nitrophenyl)sulfanylbenzenesulfonamide?
The IUPAC name of N-(3-aminophenyl)-3-(4-nitrophenyl)sulfanylbenzenesulfonamide (CID 16666590) is N-(3-aminophenyl)-3-(4-nitrophenyl)sulfanylbenzenesulfonamide.
What is the SMILES notation for N-(3-aminophenyl)-3-(4-nitrophenyl)sulfanylbenzenesulfonamide?
The canonical SMILES for N-(3-aminophenyl)-3-(4-nitrophenyl)sulfanylbenzenesulfonamide is Nc1cccc(NS(=O)(=O)c2cccc(Sc3ccc([N+](=O)[O-])cc3)c2)c1.
What is the InChIKey of N-(3-aminophenyl)-3-(4-nitrophenyl)sulfanylbenzenesulfonamide?
The InChIKey is BOKFLEQOOYZPEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O4S2/c19-13-3-1-4-14(11-13)20-27(24,25)18-6-2-5-17(12-18)26-16-9-7-15(8-10-16)21(22)23/h1-12,20H,19H2.
What are the key properties of N-(3-aminophenyl)-3-(4-nitrophenyl)sulfanylbenzenesulfonamide?
N-(3-aminophenyl)-3-(4-nitrophenyl)sulfanylbenzenesulfonamide has a molecular weight of 401.47 g/mol, XLogP of 4.13, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminophenyl)-3-(4-nitrophenyl)sulfanylbenzenesulfonamide is sourced from PubChem (CID 16666590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).