3-amino-4-(1,3-benzodioxol-5-ylamino)benzenesulfonamide

C13H13N3O4S — CID 43153447

IUPAC3-amino-4-(1,3-benzodioxol-5-ylamino)benzenesulfonamide
SMILESNc1cc(S(N)(=O)=O)ccc1Nc1ccc2c(c1)OCO2
InChIInChI=1S/C13H13N3O4S/c14-10-6-9(21(15,17)18)2-3-11(10)16-8-1-4-12-13(5-8)20-7-19-12/h1-6,16H,7,14H2,(H2,15,17,18)
InChIKeyJFBHALWVPVIPMV-UHFFFAOYSA-N
MW307.33 g/mol
LogP1.39
Rot. Bonds3

About 3-amino-4-(1,3-benzodioxol-5-ylamino)benzenesulfonamide

3-amino-4-(1,3-benzodioxol-5-ylamino)benzenesulfonamide (PubChem CID 43153447) has the molecular formula C13H13N3O4S and a molecular weight of 307.33 g/mol. Its IUPAC name is 3-amino-4-(1,3-benzodioxol-5-ylamino)benzenesulfonamide.

Molecular Properties

Compound Name3-amino-4-(1,3-benzodioxol-5-ylamino)benzenesulfonamide
PubChem CID43153447
Molecular FormulaC13H13N3O4S
Molecular Weight307.33 g/mol
Exact Mass307.06
IUPAC Name3-amino-4-(1,3-benzodioxol-5-ylamino)benzenesulfonamide
SMILESNc1cc(S(N)(=O)=O)ccc1Nc1ccc2c(c1)OCO2
InChIInChI=1S/C13H13N3O4S/c14-10-6-9(21(15,17)18)2-3-11(10)16-8-1-4-12-13(5-8)20-7-19-12/h1-6,16H,7,14H2,(H2,15,17,18)
InChIKeyJFBHALWVPVIPMV-UHFFFAOYSA-N
XLogP1.39
TPSA116.67 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.33
LogP ≤ 51.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[3-amino-4-(1,3-benzodioxol-5-ylamino)phenyl]ethanone
CID 96667508
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-3-nitrobenzenesulfonamide
CID 4851822
3-amino-4-(3-methylanilino)benzenesulfonamide
CID 43153464
N-(4-methylsulfonyl-2-nitrosophenyl)-1,3-benzodioxol-5-amine
CID 145207270
3-amino-4-(3,4,5-trifluoroanilino)benzenesulfonamide
CID 62809987
N-(1,3-benzodioxol-5-yl)-3-(4-sulfamoylphenyl)propanamide
CID 27648509
4-N-(1,3-benzodioxol-5-yl)-6-(trifluoromethyl)pyridine-3,4-diamine
CID 106747183
4-amino-3-(1,3-benzodioxol-5-ylamino)benzonitrile
CID 104711408
2-(1,3-benzodioxol-5-ylamino)-N-(4-sulfamoylphenyl)-1,3-thiazole-4-carboxamide
CID 84555005
3-amino-4-(2-bromoanilino)benzenesulfonamide
CID 43330972
3-amino-4-(2,4-difluoroanilino)benzenesulfonamide
CID 43153461
N-[4-(1,3-benzodioxol-5-ylamino)phenyl]benzenesulfonamide
CID 112989197

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(1,3-benzodioxol-5-ylamino)benzenesulfonamide?
The IUPAC name of 3-amino-4-(1,3-benzodioxol-5-ylamino)benzenesulfonamide (CID 43153447) is 3-amino-4-(1,3-benzodioxol-5-ylamino)benzenesulfonamide.
What is the SMILES notation for 3-amino-4-(1,3-benzodioxol-5-ylamino)benzenesulfonamide?
The canonical SMILES for 3-amino-4-(1,3-benzodioxol-5-ylamino)benzenesulfonamide is Nc1cc(S(N)(=O)=O)ccc1Nc1ccc2c(c1)OCO2.
What is the InChIKey of 3-amino-4-(1,3-benzodioxol-5-ylamino)benzenesulfonamide?
The InChIKey is JFBHALWVPVIPMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O4S/c14-10-6-9(21(15,17)18)2-3-11(10)16-8-1-4-12-13(5-8)20-7-19-12/h1-6,16H,7,14H2,(H2,15,17,18).
What are the key properties of 3-amino-4-(1,3-benzodioxol-5-ylamino)benzenesulfonamide?
3-amino-4-(1,3-benzodioxol-5-ylamino)benzenesulfonamide has a molecular weight of 307.33 g/mol, XLogP of 1.39, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(1,3-benzodioxol-5-ylamino)benzenesulfonamide is sourced from PubChem (CID 43153447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).