2-amino-N-[(5-chlorothiophen-2-yl)methyl]-3,6-dimethylbenzenesulfonamide

C13H15ClN2O2S2 — CID 103171540

IUPAC2-amino-N-[(5-chlorothiophen-2-yl)methyl]-3,6-dimethylbenzenesulfonamide
SMILESCc1ccc(C)c(S(=O)(=O)NCc2ccc(Cl)s2)c1N
InChIInChI=1S/C13H15ClN2O2S2/c1-8-3-4-9(2)13(12(8)15)20(17,18)16-7-10-5-6-11(14)19-10/h3-6,16H,7,15H2,1-2H3
InChIKeyMURHFEBRFQCGEQ-UHFFFAOYSA-N
MW330.86 g/mol
LogP3.08
Rot. Bonds4

About 2-amino-N-[(5-chlorothiophen-2-yl)methyl]-3,6-dimethylbenzenesulfonamide

2-amino-N-[(5-chlorothiophen-2-yl)methyl]-3,6-dimethylbenzenesulfonamide (PubChem CID 103171540) has the molecular formula C13H15ClN2O2S2 and a molecular weight of 330.86 g/mol. Its IUPAC name is 2-amino-N-[(5-chlorothiophen-2-yl)methyl]-3,6-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name2-amino-N-[(5-chlorothiophen-2-yl)methyl]-3,6-dimethylbenzenesulfonamide
PubChem CID103171540
Molecular FormulaC13H15ClN2O2S2
Molecular Weight330.86 g/mol
Exact Mass330.03
IUPAC Name2-amino-N-[(5-chlorothiophen-2-yl)methyl]-3,6-dimethylbenzenesulfonamide
SMILESCc1ccc(C)c(S(=O)(=O)NCc2ccc(Cl)s2)c1N
InChIInChI=1S/C13H15ClN2O2S2/c1-8-3-4-9(2)13(12(8)15)20(17,18)16-7-10-5-6-11(14)19-10/h3-6,16H,7,15H2,1-2H3
InChIKeyMURHFEBRFQCGEQ-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-amino-N-[(5-ethylthiophen-2-yl)methyl]-2,6-dimethylbenzenesulfonamide
CID 106006828
methyl 3-[(5-chlorothiophen-2-yl)methylsulfamoyl]-4-methylthiophene-2-carboxylate
CID 102748842
N-[(5-chlorothiophen-2-yl)methyl]propane-1-sulfonamide
CID 47071854
3-amino-5-chloro-N-[(5-chlorothiophen-2-yl)methyl]-2-fluorobenzenesulfonamide
CID 103051563
3-amino-2,6-dimethyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]benzenesulfonamide
CID 61280403
4-(aminomethyl)-N-[(5-chlorothiophen-2-yl)methyl]-2-methoxybenzenesulfonamide
CID 102704632
5-amino-N-[(5-chlorothiophen-2-yl)methyl]-1H-indole-3-sulfonamide
CID 64852859
5-chloro-N-[(5-chlorothiophen-2-yl)methyl]-3-(hydroxymethyl)-2-methylbenzenesulfonamide
CID 82878613
2-amino-3,6-dimethyl-N-(pyridin-3-ylmethyl)benzenesulfonamide
CID 103171067
2-amino-3,6-dimethyl-N-(1H-pyrazol-4-ylmethyl)benzenesulfonamide
CID 103171290
3-amino-N-[(5-chlorothiophen-2-yl)methyl]-5-fluoro-4-methoxybenzenesulfonamide
CID 114625759
2-amino-N-[2-(diethylamino)ethyl]-3,6-dimethylbenzenesulfonamide
CID 103170957

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(5-chlorothiophen-2-yl)methyl]-3,6-dimethylbenzenesulfonamide?
The IUPAC name of 2-amino-N-[(5-chlorothiophen-2-yl)methyl]-3,6-dimethylbenzenesulfonamide (CID 103171540) is 2-amino-N-[(5-chlorothiophen-2-yl)methyl]-3,6-dimethylbenzenesulfonamide.
What is the SMILES notation for 2-amino-N-[(5-chlorothiophen-2-yl)methyl]-3,6-dimethylbenzenesulfonamide?
The canonical SMILES for 2-amino-N-[(5-chlorothiophen-2-yl)methyl]-3,6-dimethylbenzenesulfonamide is Cc1ccc(C)c(S(=O)(=O)NCc2ccc(Cl)s2)c1N.
What is the InChIKey of 2-amino-N-[(5-chlorothiophen-2-yl)methyl]-3,6-dimethylbenzenesulfonamide?
The InChIKey is MURHFEBRFQCGEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O2S2/c1-8-3-4-9(2)13(12(8)15)20(17,18)16-7-10-5-6-11(14)19-10/h3-6,16H,7,15H2,1-2H3.
What are the key properties of 2-amino-N-[(5-chlorothiophen-2-yl)methyl]-3,6-dimethylbenzenesulfonamide?
2-amino-N-[(5-chlorothiophen-2-yl)methyl]-3,6-dimethylbenzenesulfonamide 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 2-amino-N-[(5-chlorothiophen-2-yl)methyl]-3,6-dimethylbenzenesulfonamide is sourced from PubChem (CID 103171540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).