3-amino-4-chloro-N-[(4,5-dimethylthiophen-2-yl)methyl]benzenesulfonamide

C13H15ClN2O2S2 — CID 65246459

IUPAC3-amino-4-chloro-N-[(4,5-dimethylthiophen-2-yl)methyl]benzenesulfonamide
SMILESCc1cc(CNS(=O)(=O)c2ccc(Cl)c(N)c2)sc1C
InChIInChI=1S/C13H15ClN2O2S2/c1-8-5-10(19-9(8)2)7-16-20(17,18)11-3-4-12(14)13(15)6-11/h3-6,16H,7,15H2,1-2H3
InChIKeyNLBQKNRXCFMRFI-UHFFFAOYSA-N
MW330.86 g/mol
LogP3.08
Rot. Bonds4

About 3-amino-4-chloro-N-[(4,5-dimethylthiophen-2-yl)methyl]benzenesulfonamide

3-amino-4-chloro-N-[(4,5-dimethylthiophen-2-yl)methyl]benzenesulfonamide (PubChem CID 65246459) has the molecular formula C13H15ClN2O2S2 and a molecular weight of 330.86 g/mol. Its IUPAC name is 3-amino-4-chloro-N-[(4,5-dimethylthiophen-2-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name3-amino-4-chloro-N-[(4,5-dimethylthiophen-2-yl)methyl]benzenesulfonamide
PubChem CID65246459
Molecular FormulaC13H15ClN2O2S2
Molecular Weight330.86 g/mol
Exact Mass330.03
IUPAC Name3-amino-4-chloro-N-[(4,5-dimethylthiophen-2-yl)methyl]benzenesulfonamide
SMILESCc1cc(CNS(=O)(=O)c2ccc(Cl)c(N)c2)sc1C
InChIInChI=1S/C13H15ClN2O2S2/c1-8-5-10(19-9(8)2)7-16-20(17,18)11-3-4-12(14)13(15)6-11/h3-6,16H,7,15H2,1-2H3
InChIKeyNLBQKNRXCFMRFI-UHFFFAOYSA-N
XLogP3.08
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.86
LogP ≤ 53.08
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

3-bromo-4-chloro-N-[(4,5-dimethylthiophen-2-yl)methyl]benzenesulfonamide
CID 106612374
4-(aminomethyl)-3-chloro-N-[(4,5-dimethylthiophen-2-yl)methyl]benzenesulfonamide
CID 107091539
4-amino-3-bromo-N-[(4,5-dimethylthiophen-2-yl)methyl]benzenesulfonamide
CID 65246067
4-amino-N-[(4,5-dimethylthiophen-2-yl)methyl]-3-methoxybenzenesulfonamide
CID 81441299
N-[(4,5-dimethylthiophen-2-yl)methyl]-4-(methylaminomethyl)benzenesulfonamide
CID 65243443
4-acetyl-N-[(4,5-dimethylthiophen-2-yl)methyl]benzenesulfonamide
CID 65244040
3-bromo-N-[(4,5-dimethylthiophen-2-yl)methyl]-4-methoxybenzenesulfonamide
CID 65245602
3-amino-4-chloro-N-[(4-ethylphenyl)methyl]benzenesulfonamide
CID 106899207
3-amino-N-[(4,5-dimethylthiophen-2-yl)methyl]-5-methylbenzenesulfonamide
CID 65246264
N-[(4,5-dimethylthiophen-2-yl)methyl]-4-(1-hydroxyethyl)benzenesulfonamide
CID 65245455
4-amino-N-[(4,5-dimethylthiophen-2-yl)methyl]-2,6-dimethylbenzenesulfonamide
CID 79570103
3-amino-4-chloro-N-(3-methylbutyl)benzenesulfonamide
CID 29267246

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-chloro-N-[(4,5-dimethylthiophen-2-yl)methyl]benzenesulfonamide?
The IUPAC name of 3-amino-4-chloro-N-[(4,5-dimethylthiophen-2-yl)methyl]benzenesulfonamide (CID 65246459) is 3-amino-4-chloro-N-[(4,5-dimethylthiophen-2-yl)methyl]benzenesulfonamide.
What is the SMILES notation for 3-amino-4-chloro-N-[(4,5-dimethylthiophen-2-yl)methyl]benzenesulfonamide?
The canonical SMILES for 3-amino-4-chloro-N-[(4,5-dimethylthiophen-2-yl)methyl]benzenesulfonamide is Cc1cc(CNS(=O)(=O)c2ccc(Cl)c(N)c2)sc1C.
What is the InChIKey of 3-amino-4-chloro-N-[(4,5-dimethylthiophen-2-yl)methyl]benzenesulfonamide?
The InChIKey is NLBQKNRXCFMRFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O2S2/c1-8-5-10(19-9(8)2)7-16-20(17,18)11-3-4-12(14)13(15)6-11/h3-6,16H,7,15H2,1-2H3.
What are the key properties of 3-amino-4-chloro-N-[(4,5-dimethylthiophen-2-yl)methyl]benzenesulfonamide?
3-amino-4-chloro-N-[(4,5-dimethylthiophen-2-yl)methyl]benzenesulfonamide has a molecular weight of 330.86 g/mol, XLogP of 3.08, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-chloro-N-[(4,5-dimethylthiophen-2-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 65246459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).