3-amino-4-(3-methoxyphenyl)sulfanylbenzenesulfonamide

C13H14N2O3S2 — CID 43331004

IUPAC3-amino-4-(3-methoxyphenyl)sulfanylbenzenesulfonamide
SMILESCOc1cccc(Sc2ccc(S(N)(=O)=O)cc2N)c1
InChIInChI=1S/C13H14N2O3S2/c1-18-9-3-2-4-10(7-9)19-13-6-5-11(8-12(13)14)20(15,16)17/h2-8H,14H2,1H3,(H2,15,16,17)
InChIKeyLHTFEJVHVVACAX-UHFFFAOYSA-N
MW310.40 g/mol
LogP2.08
Rot. Bonds4

About 3-amino-4-(3-methoxyphenyl)sulfanylbenzenesulfonamide

3-amino-4-(3-methoxyphenyl)sulfanylbenzenesulfonamide (PubChem CID 43331004) has the molecular formula C13H14N2O3S2 and a molecular weight of 310.40 g/mol. Its IUPAC name is 3-amino-4-(3-methoxyphenyl)sulfanylbenzenesulfonamide.

Molecular Properties

Compound Name3-amino-4-(3-methoxyphenyl)sulfanylbenzenesulfonamide
PubChem CID43331004
Molecular FormulaC13H14N2O3S2
Molecular Weight310.40 g/mol
Exact Mass310.04
IUPAC Name3-amino-4-(3-methoxyphenyl)sulfanylbenzenesulfonamide
SMILESCOc1cccc(Sc2ccc(S(N)(=O)=O)cc2N)c1
InChIInChI=1S/C13H14N2O3S2/c1-18-9-3-2-4-10(7-9)19-13-6-5-11(8-12(13)14)20(15,16)17/h2-8H,14H2,1H3,(H2,15,16,17)
InChIKeyLHTFEJVHVVACAX-UHFFFAOYSA-N
XLogP2.08
TPSA95.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 52.08
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

2-(3-methoxyphenyl)sulfanyl-5-nitroaniline
CID 62506493
3-methoxybenzenesulfonamide
CID 14763060
3-methoxybenzenesulfonamide;hydrochloride
CID 141115301
2-(3-methylphenyl)sulfanyl-5-methylsulfonylaniline
CID 61244889
4-chloro-2-(3-methoxyphenyl)sulfanylaniline
CID 115469501
4-amino-3-phenylsulfanylbenzenesulfonamide
CID 82899045
8-(3-methoxyphenyl)sulfanylisoquinolin-5-amine
CID 103140873
6-amino-5-(3-methoxyphenyl)sulfanyl-3H-1,3-benzoxazol-2-one
CID 115426022
5-amino-2-(3-methoxyphenyl)sulfanylbenzonitrile
CID 61297850
3-amino-4-ethylsulfanylbenzenesulfonamide
CID 43153489
3-(3,4-diaminophenyl)sulfanylbenzenesulfonamide
CID 70370207
4-(methanesulfonamido)-3-(4-methoxyphenyl)sulfanylbenzenesulfonamide
CID 19594478

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(3-methoxyphenyl)sulfanylbenzenesulfonamide?
The IUPAC name of 3-amino-4-(3-methoxyphenyl)sulfanylbenzenesulfonamide (CID 43331004) is 3-amino-4-(3-methoxyphenyl)sulfanylbenzenesulfonamide.
What is the SMILES notation for 3-amino-4-(3-methoxyphenyl)sulfanylbenzenesulfonamide?
The canonical SMILES for 3-amino-4-(3-methoxyphenyl)sulfanylbenzenesulfonamide is COc1cccc(Sc2ccc(S(N)(=O)=O)cc2N)c1.
What is the InChIKey of 3-amino-4-(3-methoxyphenyl)sulfanylbenzenesulfonamide?
The InChIKey is LHTFEJVHVVACAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3S2/c1-18-9-3-2-4-10(7-9)19-13-6-5-11(8-12(13)14)20(15,16)17/h2-8H,14H2,1H3,(H2,15,16,17).
What are the key properties of 3-amino-4-(3-methoxyphenyl)sulfanylbenzenesulfonamide?
3-amino-4-(3-methoxyphenyl)sulfanylbenzenesulfonamide has a molecular weight of 310.40 g/mol, XLogP of 2.08, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(3-methoxyphenyl)sulfanylbenzenesulfonamide is sourced from PubChem (CID 43331004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).