3-(4-amino-3-bromophenyl)sulfonyl-4-methylbenzenesulfonamide

C13H13BrN2O4S2 — CID 70565930

IUPAC3-(4-amino-3-bromophenyl)sulfonyl-4-methylbenzenesulfonamide
SMILESCc1ccc(S(N)(=O)=O)cc1S(=O)(=O)c1ccc(N)c(Br)c1
InChIInChI=1S/C13H13BrN2O4S2/c1-8-2-3-10(22(16,19)20)7-13(8)21(17,18)9-4-5-12(15)11(14)6-9/h2-7H,15H2,1H3,(H2,16,19,20)
InChIKeyARQCLYKJODPNCS-UHFFFAOYSA-N
MW405.30 g/mol
LogP1.82
Rot. Bonds3

About 3-(4-amino-3-bromophenyl)sulfonyl-4-methylbenzenesulfonamide

3-(4-amino-3-bromophenyl)sulfonyl-4-methylbenzenesulfonamide (PubChem CID 70565930) has the molecular formula C13H13BrN2O4S2 and a molecular weight of 405.30 g/mol. Its IUPAC name is 3-(4-amino-3-bromophenyl)sulfonyl-4-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-(4-amino-3-bromophenyl)sulfonyl-4-methylbenzenesulfonamide
PubChem CID70565930
Molecular FormulaC13H13BrN2O4S2
Molecular Weight405.30 g/mol
Exact Mass403.95
IUPAC Name3-(4-amino-3-bromophenyl)sulfonyl-4-methylbenzenesulfonamide
SMILESCc1ccc(S(N)(=O)=O)cc1S(=O)(=O)c1ccc(N)c(Br)c1
InChIInChI=1S/C13H13BrN2O4S2/c1-8-2-3-10(22(16,19)20)7-13(8)21(17,18)9-4-5-12(15)11(14)6-9/h2-7H,15H2,1H3,(H2,16,19,20)
InChIKeyARQCLYKJODPNCS-UHFFFAOYSA-N
XLogP1.82
TPSA120.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.30
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-(4-amino-2,5-dibromophenyl)sulfonyl-4-methylbenzenesulfonamide
CID 70563449
3-(4-aminophenyl)sulfonyl-4-methylbenzenesulfonamide
CID 70565114
3-(4-amino-3,5-dichlorophenyl)sulfonyl-4-methylbenzenesulfonamide
CID 70564740
3-N,4-dimethylbenzene-1,3-disulfonamide
CID 43363677
3-[4-amino-2-(trifluoromethyl)phenyl]sulfonyl-4-methylbenzenesulfonamide
CID 70564158
4-amino-3-bromobenzenesulfonic acid
CID 18398323
5-(4-chlorophenyl)sulfonyl-2-methylbenzenesulfonamide
CID 877222
2-methyl-5-methylsulfonylbenzenesulfonamide
CID 597880
5-(4-amino-3-hydroxyphenyl)sulfonyl-2-methylphenol
CID 165003603
4-amino-3-bromo-N-[3-(methanesulfonamido)propyl]benzenesulfonamide
CID 106333201
4-amino-3-bromo-N-[(4,5-dimethylthiophen-2-yl)methyl]benzenesulfonamide
CID 65246067
4-amino-3-bromo-N-[(E)-pent-3-enyl]benzenesulfonamide
CID 113465284

Frequently Asked Questions

What is the IUPAC name of 3-(4-amino-3-bromophenyl)sulfonyl-4-methylbenzenesulfonamide?
The IUPAC name of 3-(4-amino-3-bromophenyl)sulfonyl-4-methylbenzenesulfonamide (CID 70565930) is 3-(4-amino-3-bromophenyl)sulfonyl-4-methylbenzenesulfonamide.
What is the SMILES notation for 3-(4-amino-3-bromophenyl)sulfonyl-4-methylbenzenesulfonamide?
The canonical SMILES for 3-(4-amino-3-bromophenyl)sulfonyl-4-methylbenzenesulfonamide is Cc1ccc(S(N)(=O)=O)cc1S(=O)(=O)c1ccc(N)c(Br)c1.
What is the InChIKey of 3-(4-amino-3-bromophenyl)sulfonyl-4-methylbenzenesulfonamide?
The InChIKey is ARQCLYKJODPNCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2O4S2/c1-8-2-3-10(22(16,19)20)7-13(8)21(17,18)9-4-5-12(15)11(14)6-9/h2-7H,15H2,1H3,(H2,16,19,20).
What are the key properties of 3-(4-amino-3-bromophenyl)sulfonyl-4-methylbenzenesulfonamide?
3-(4-amino-3-bromophenyl)sulfonyl-4-methylbenzenesulfonamide has a molecular weight of 405.30 g/mol, XLogP of 1.82, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-amino-3-bromophenyl)sulfonyl-4-methylbenzenesulfonamide is sourced from PubChem (CID 70565930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).