3-(3,4-diaminophenyl)sulfanylbenzenesulfonamide

C12H13N3O2S2 — CID 70370207

IUPAC3-(3,4-diaminophenyl)sulfanylbenzenesulfonamide
SMILESNc1ccc(Sc2cccc(S(N)(=O)=O)c2)cc1N
InChIInChI=1S/C12H13N3O2S2/c13-11-5-4-9(7-12(11)14)18-8-2-1-3-10(6-8)19(15,16)17/h1-7H,13-14H2,(H2,15,16,17)
InChIKeyGORINANBMCWGCJ-UHFFFAOYSA-N
MW295.39 g/mol
LogP1.65
Rot. Bonds3

About 3-(3,4-diaminophenyl)sulfanylbenzenesulfonamide

3-(3,4-diaminophenyl)sulfanylbenzenesulfonamide (PubChem CID 70370207) has the molecular formula C12H13N3O2S2 and a molecular weight of 295.39 g/mol. Its IUPAC name is 3-(3,4-diaminophenyl)sulfanylbenzenesulfonamide.

Molecular Properties

Compound Name3-(3,4-diaminophenyl)sulfanylbenzenesulfonamide
PubChem CID70370207
Molecular FormulaC12H13N3O2S2
Molecular Weight295.39 g/mol
Exact Mass295.04
IUPAC Name3-(3,4-diaminophenyl)sulfanylbenzenesulfonamide
SMILESNc1ccc(Sc2cccc(S(N)(=O)=O)c2)cc1N
InChIInChI=1S/C12H13N3O2S2/c13-11-5-4-9(7-12(11)14)18-8-2-1-3-10(6-8)19(15,16)17/h1-7H,13-14H2,(H2,15,16,17)
InChIKeyGORINANBMCWGCJ-UHFFFAOYSA-N
XLogP1.65
TPSA112.20 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.39
LogP ≤ 51.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

benzene-1,3-disulfonamide
CID 3090044
4-amino-3-phenylsulfanylbenzenesulfonamide
CID 82899045
4-(4-aminophenyl)sulfanylbenzene-1,2-diamine
CID 10130826
4-(4-amino-3-chlorophenyl)sulfanyl-2-chloroaniline;3-(3-aminophenyl)sulfonylaniline
CID 68511209
methyl 3-(3,4-diaminophenyl)sulfanylbenzoate
CID 22022418
3-amino-4-(3-methoxyphenyl)sulfanylbenzenesulfonamide
CID 43331004
4-(3,4-difluorophenyl)sulfanylbenzene-1,2-diamine
CID 106748746
N-(3-aminophenyl)-3-(4-nitrophenyl)sulfanylbenzenesulfonamide
CID 16666590
3-iodobenzenesulfonamide
CID 11219806
3-methylbenzenesulfonamide
CID 69347063
potassium 3-chlorobenzenesulfonamide
CID 19353487
3-methylsulfonylbenzenesulfonamide;hydrochloride
CID 172691071

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-diaminophenyl)sulfanylbenzenesulfonamide?
The IUPAC name of 3-(3,4-diaminophenyl)sulfanylbenzenesulfonamide (CID 70370207) is 3-(3,4-diaminophenyl)sulfanylbenzenesulfonamide.
What is the SMILES notation for 3-(3,4-diaminophenyl)sulfanylbenzenesulfonamide?
The canonical SMILES for 3-(3,4-diaminophenyl)sulfanylbenzenesulfonamide is Nc1ccc(Sc2cccc(S(N)(=O)=O)c2)cc1N.
What is the InChIKey of 3-(3,4-diaminophenyl)sulfanylbenzenesulfonamide?
The InChIKey is GORINANBMCWGCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2S2/c13-11-5-4-9(7-12(11)14)18-8-2-1-3-10(6-8)19(15,16)17/h1-7H,13-14H2,(H2,15,16,17).
What are the key properties of 3-(3,4-diaminophenyl)sulfanylbenzenesulfonamide?
3-(3,4-diaminophenyl)sulfanylbenzenesulfonamide has a molecular weight of 295.39 g/mol, XLogP of 1.65, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-diaminophenyl)sulfanylbenzenesulfonamide is sourced from PubChem (CID 70370207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).