2-amino-4-[(2-chlorophenyl)methylsulfanyl]benzenesulfonamide

C13H13ClN2O2S2 — CID 103288186

IUPAC2-amino-4-[(2-chlorophenyl)methylsulfanyl]benzenesulfonamide
SMILESNc1cc(SCc2ccccc2Cl)ccc1S(N)(=O)=O
InChIInChI=1S/C13H13ClN2O2S2/c14-11-4-2-1-3-9(11)8-19-10-5-6-13(12(15)7-10)20(16,17)18/h1-7H,8,15H2,(H2,16,17,18)
InChIKeyQAJCOPHOUVAJMT-UHFFFAOYSA-N
MW328.85 g/mol
LogP2.86
Rot. Bonds4

About 2-amino-4-[(2-chlorophenyl)methylsulfanyl]benzenesulfonamide

2-amino-4-[(2-chlorophenyl)methylsulfanyl]benzenesulfonamide (PubChem CID 103288186) has the molecular formula C13H13ClN2O2S2 and a molecular weight of 328.85 g/mol. Its IUPAC name is 2-amino-4-[(2-chlorophenyl)methylsulfanyl]benzenesulfonamide.

Molecular Properties

Compound Name2-amino-4-[(2-chlorophenyl)methylsulfanyl]benzenesulfonamide
PubChem CID103288186
Molecular FormulaC13H13ClN2O2S2
Molecular Weight328.85 g/mol
Exact Mass328.01
IUPAC Name2-amino-4-[(2-chlorophenyl)methylsulfanyl]benzenesulfonamide
SMILESNc1cc(SCc2ccccc2Cl)ccc1S(N)(=O)=O
InChIInChI=1S/C13H13ClN2O2S2/c14-11-4-2-1-3-9(11)8-19-10-5-6-13(12(15)7-10)20(16,17)18/h1-7H,8,15H2,(H2,16,17,18)
InChIKeyQAJCOPHOUVAJMT-UHFFFAOYSA-N
XLogP2.86
TPSA86.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.85
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-amino-4-(3-methylbutylsulfanyl)benzenesulfonamide
CID 107748086
4-amino-3-[(2-chlorophenyl)methylsulfanyl]-N-methylbenzenesulfonamide
CID 103288261
4-[(2-chlorophenyl)methylsulfanyl]-2-nitrobenzonitrile
CID 103288452
2-[(2-chlorophenyl)methyl]-4-methylbenzenesulfonamide
CID 175803772
4-[(2-chlorophenyl)methylsulfanyl]-2-methylbenzonitrile
CID 103288473
4-chloro-6-[(2-chlorophenyl)methylsulfanyl]pyrimidin-2-amine
CID 103288736
1-[2-chloro-4-[(2-chlorophenyl)methylsulfanyl]phenyl]-N-methylethanamine
CID 103288710
methyl 2-[(4-amino-3-chlorophenyl)sulfanylmethyl]benzoate
CID 82975768
2-amino-4-chloro-N-[(2-chlorophenyl)methyl]-N-methylbenzenesulfonamide
CID 61105926
2-amino-4-(chloromethyl)benzenesulfonamide
CID 163399094
2-chloro-4-[(2-chloro-3-pyridinyl)methylsulfanyl]aniline
CID 79149946
2,5-dichloro-4-[(2-chlorophenyl)methoxy]benzenesulfonamide
CID 43342568

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[(2-chlorophenyl)methylsulfanyl]benzenesulfonamide?
The IUPAC name of 2-amino-4-[(2-chlorophenyl)methylsulfanyl]benzenesulfonamide (CID 103288186) is 2-amino-4-[(2-chlorophenyl)methylsulfanyl]benzenesulfonamide.
What is the SMILES notation for 2-amino-4-[(2-chlorophenyl)methylsulfanyl]benzenesulfonamide?
The canonical SMILES for 2-amino-4-[(2-chlorophenyl)methylsulfanyl]benzenesulfonamide is Nc1cc(SCc2ccccc2Cl)ccc1S(N)(=O)=O.
What is the InChIKey of 2-amino-4-[(2-chlorophenyl)methylsulfanyl]benzenesulfonamide?
The InChIKey is QAJCOPHOUVAJMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O2S2/c14-11-4-2-1-3-9(11)8-19-10-5-6-13(12(15)7-10)20(16,17)18/h1-7H,8,15H2,(H2,16,17,18).
What are the key properties of 2-amino-4-[(2-chlorophenyl)methylsulfanyl]benzenesulfonamide?
2-amino-4-[(2-chlorophenyl)methylsulfanyl]benzenesulfonamide has a molecular weight of 328.85 g/mol, XLogP of 2.86, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[(2-chlorophenyl)methylsulfanyl]benzenesulfonamide is sourced from PubChem (CID 103288186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).