4-[2-(4-bromophenyl)sulfanylpropylamino]-3-nitrobenzenesulfonamide

C15H16BrN3O4S2 — CID 133296525

IUPAC4-[2-(4-bromophenyl)sulfanylpropylamino]-3-nitrobenzenesulfonamide
SMILESCC(CNc1ccc(S(N)(=O)=O)cc1[N+](=O)[O-])Sc1ccc(Br)cc1
InChIInChI=1S/C15H16BrN3O4S2/c1-10(24-12-4-2-11(16)3-5-12)9-18-14-7-6-13(25(17,22)23)8-15(14)19(20)21/h2-8,10,18H,9H2,1H3,(H2,17,22,23)
InChIKeyAZCLPJLOTLWSGH-UHFFFAOYSA-N
MW446.35 g/mol
LogP3.60
Rot. Bonds7

About 4-[2-(4-bromophenyl)sulfanylpropylamino]-3-nitrobenzenesulfonamide

4-[2-(4-bromophenyl)sulfanylpropylamino]-3-nitrobenzenesulfonamide (PubChem CID 133296525) has the molecular formula C15H16BrN3O4S2 and a molecular weight of 446.35 g/mol. Its IUPAC name is 4-[2-(4-bromophenyl)sulfanylpropylamino]-3-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-[2-(4-bromophenyl)sulfanylpropylamino]-3-nitrobenzenesulfonamide
PubChem CID133296525
Molecular FormulaC15H16BrN3O4S2
Molecular Weight446.35 g/mol
Exact Mass444.98
IUPAC Name4-[2-(4-bromophenyl)sulfanylpropylamino]-3-nitrobenzenesulfonamide
SMILESCC(CNc1ccc(S(N)(=O)=O)cc1[N+](=O)[O-])Sc1ccc(Br)cc1
InChIInChI=1S/C15H16BrN3O4S2/c1-10(24-12-4-2-11(16)3-5-12)9-18-14-7-6-13(25(17,22)23)8-15(14)19(20)21/h2-8,10,18H,9H2,1H3,(H2,17,22,23)
InChIKeyAZCLPJLOTLWSGH-UHFFFAOYSA-N
XLogP3.60
TPSA115.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.35
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[2-(4-bromophenyl)sulfanylpropylamino]-3-nitrobenzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(3-methylbutylamino)-3-nitrobenzenesulfonamide
CID 26471070
N-(2-methylsulfanylpropyl)-4-methylsulfonyl-2-nitroaniline
CID 115756041
N-(4-bromophenyl)-3-(2-nitro-4-sulfamoylanilino)propanamide
CID 36838470
4-(3-methylsulfanylpropylamino)-3-nitrobenzenesulfonamide
CID 67226820
4-(2-aminoethylamino)-3-nitrobenzenesulfonamide;hydrochloride
CID 155669962
4-[[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]amino]-3-nitrobenzenesulfonamide
CID 55347014
N'-(4-bromo-2-nitrophenyl)-2-propan-2-ylpropane-1,3-diamine
CID 107441802
3-[1-(4-bromo-2-nitroanilino)ethyl]benzenesulfonamide
CID 55767208
4-[[2-(2-fluorophenyl)-2-hydroxyethyl]amino]-3-nitrobenzenesulfonamide
CID 55681041
2-(4-bromo-2-nitroanilino)ethanesulfonamide
CID 43552407
4-[2-(4-fluorophenyl)ethylamino]-3-nitrobenzenesulfonamide
CID 9311159
4-[2-[4-(hydroxymethyl)phenyl]ethylamino]-3-nitrobenzenesulfonamide
CID 133434934

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-bromophenyl)sulfanylpropylamino]-3-nitrobenzenesulfonamide?
The IUPAC name of 4-[2-(4-bromophenyl)sulfanylpropylamino]-3-nitrobenzenesulfonamide (CID 133296525) is 4-[2-(4-bromophenyl)sulfanylpropylamino]-3-nitrobenzenesulfonamide.
What is the SMILES notation for 4-[2-(4-bromophenyl)sulfanylpropylamino]-3-nitrobenzenesulfonamide?
The canonical SMILES for 4-[2-(4-bromophenyl)sulfanylpropylamino]-3-nitrobenzenesulfonamide is CC(CNc1ccc(S(N)(=O)=O)cc1[N+](=O)[O-])Sc1ccc(Br)cc1.
What is the InChIKey of 4-[2-(4-bromophenyl)sulfanylpropylamino]-3-nitrobenzenesulfonamide?
The InChIKey is AZCLPJLOTLWSGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrN3O4S2/c1-10(24-12-4-2-11(16)3-5-12)9-18-14-7-6-13(25(17,22)23)8-15(14)19(20)21/h2-8,10,18H,9H2,1H3,(H2,17,22,23).
What are the key properties of 4-[2-(4-bromophenyl)sulfanylpropylamino]-3-nitrobenzenesulfonamide?
4-[2-(4-bromophenyl)sulfanylpropylamino]-3-nitrobenzenesulfonamide has a molecular weight of 446.35 g/mol, XLogP of 3.60, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-bromophenyl)sulfanylpropylamino]-3-nitrobenzenesulfonamide is sourced from PubChem (CID 133296525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).