4-(3-aminophenyl)sulfonylbenzene-1,2-diamine;trihydrochloride

C12H16Cl3N3O2S — CID 19389409

IUPAC4-(3-aminophenyl)sulfonylbenzene-1,2-diamine;trihydrochloride
SMILESCl.Cl.Cl.Nc1cccc(S(=O)(=O)c2ccc(N)c(N)c2)c1
InChIInChI=1S/C12H13N3O2S.3ClH/c13-8-2-1-3-9(6-8)18(16,17)10-4-5-11(14)12(15)7-10;;;/h1-7H,13-15H2;3*1H
InChIKeyOEOJRAUGAMFOIZ-UHFFFAOYSA-N
MW372.71 g/mol
LogP2.53
Rot. Bonds2

About 4-(3-aminophenyl)sulfonylbenzene-1,2-diamine;trihydrochloride

4-(3-aminophenyl)sulfonylbenzene-1,2-diamine;trihydrochloride (PubChem CID 19389409) has the molecular formula C12H16Cl3N3O2S and a molecular weight of 372.71 g/mol. Its IUPAC name is 4-(3-aminophenyl)sulfonylbenzene-1,2-diamine;trihydrochloride.

Molecular Properties

Compound Name4-(3-aminophenyl)sulfonylbenzene-1,2-diamine;trihydrochloride
PubChem CID19389409
Molecular FormulaC12H16Cl3N3O2S
Molecular Weight372.71 g/mol
Exact Mass371.00
IUPAC Name4-(3-aminophenyl)sulfonylbenzene-1,2-diamine;trihydrochloride
SMILESCl.Cl.Cl.Nc1cccc(S(=O)(=O)c2ccc(N)c(N)c2)c1
InChIInChI=1S/C12H13N3O2S.3ClH/c13-8-2-1-3-9(6-8)18(16,17)10-4-5-11(14)12(15)7-10;;;/h1-7H,13-15H2;3*1H
InChIKeyOEOJRAUGAMFOIZ-UHFFFAOYSA-N
XLogP2.53
TPSA112.20 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.71
LogP ≤ 52.53
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

2-amino-5-(3-aminophenyl)sulfonylphenol
CID 23106831
3-[2-(3-aminophenyl)sulfonylphenyl]sulfonylaniline
CID 142730592
4-(4-amino-3-chlorophenyl)sulfanyl-2-chloroaniline;3-(3-aminophenyl)sulfonylaniline
CID 68511209
potassium 3-aminobenzenesulfonate
CID 23716245
4-(3-aminophenyl)sulfonyl-2-methylbenzenesulfonamide
CID 54172567
3-[4-[4-(3-aminophenyl)phenyl]sulfonylphenyl]aniline
CID 22394972
bis(3-aminobenzenesulfonic acid);sulfane
CID 175800902
3-aminobenzenesulfonic acid;azane
CID 173113808
3-(2-bromophenyl)sulfonylaniline
CID 125425326
3-aminophenol;benzenesulfonylbenzene
CID 68932329
3-(difluoromethylsulfonyl)aniline
CID 102538435
sodium;3-aminobenzenesulfonate;azete
CID 88639402

Frequently Asked Questions

What is the IUPAC name of 4-(3-aminophenyl)sulfonylbenzene-1,2-diamine;trihydrochloride?
The IUPAC name of 4-(3-aminophenyl)sulfonylbenzene-1,2-diamine;trihydrochloride (CID 19389409) is 4-(3-aminophenyl)sulfonylbenzene-1,2-diamine;trihydrochloride.
What is the SMILES notation for 4-(3-aminophenyl)sulfonylbenzene-1,2-diamine;trihydrochloride?
The canonical SMILES for 4-(3-aminophenyl)sulfonylbenzene-1,2-diamine;trihydrochloride is Cl.Cl.Cl.Nc1cccc(S(=O)(=O)c2ccc(N)c(N)c2)c1.
What is the InChIKey of 4-(3-aminophenyl)sulfonylbenzene-1,2-diamine;trihydrochloride?
The InChIKey is OEOJRAUGAMFOIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2S.3ClH/c13-8-2-1-3-9(6-8)18(16,17)10-4-5-11(14)12(15)7-10;;;/h1-7H,13-15H2;3*1H.
What are the key properties of 4-(3-aminophenyl)sulfonylbenzene-1,2-diamine;trihydrochloride?
4-(3-aminophenyl)sulfonylbenzene-1,2-diamine;trihydrochloride has a molecular weight of 372.71 g/mol, XLogP of 2.53, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-aminophenyl)sulfonylbenzene-1,2-diamine;trihydrochloride is sourced from PubChem (CID 19389409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).