4-amino-N-[(5-chlorothiophen-2-yl)methyl]-N-methylbenzenesulfonamide

C12H13ClN2O2S2 — CID 54978657

IUPAC4-amino-N-[(5-chlorothiophen-2-yl)methyl]-N-methylbenzenesulfonamide
SMILESCN(Cc1ccc(Cl)s1)S(=O)(=O)c1ccc(N)cc1
InChIInChI=1S/C12H13ClN2O2S2/c1-15(8-10-4-7-12(13)18-10)19(16,17)11-5-2-9(14)3-6-11/h2-7H,8,14H2,1H3
InChIKeyQSZQSNCYAKWZFZ-UHFFFAOYSA-N
MW316.84 g/mol
LogP2.80
Rot. Bonds4

About 4-amino-N-[(5-chlorothiophen-2-yl)methyl]-N-methylbenzenesulfonamide

4-amino-N-[(5-chlorothiophen-2-yl)methyl]-N-methylbenzenesulfonamide (PubChem CID 54978657) has the molecular formula C12H13ClN2O2S2 and a molecular weight of 316.84 g/mol. Its IUPAC name is 4-amino-N-[(5-chlorothiophen-2-yl)methyl]-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name4-amino-N-[(5-chlorothiophen-2-yl)methyl]-N-methylbenzenesulfonamide
PubChem CID54978657
Molecular FormulaC12H13ClN2O2S2
Molecular Weight316.84 g/mol
Exact Mass316.01
IUPAC Name4-amino-N-[(5-chlorothiophen-2-yl)methyl]-N-methylbenzenesulfonamide
SMILESCN(Cc1ccc(Cl)s1)S(=O)(=O)c1ccc(N)cc1
InChIInChI=1S/C12H13ClN2O2S2/c1-15(8-10-4-7-12(13)18-10)19(16,17)11-5-2-9(14)3-6-11/h2-7H,8,14H2,1H3
InChIKeyQSZQSNCYAKWZFZ-UHFFFAOYSA-N
XLogP2.80
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.84
LogP ≤ 52.80
H-Bond Donors ≤ 51
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-chlorothiophen-2-yl)methyl]-4-fluoro-N-methylbenzenesulfonamide
CID 61125776
N-[(5-chlorothiophen-2-yl)methyl]-4-(cyanomethyl)-N-methylbenzenesulfonamide
CID 79185686
N-[(5-chlorothiophen-2-yl)methyl]-3,4-difluoro-N-methylbenzenesulfonamide
CID 9302132
3-amino-N-[(5-chlorothiophen-2-yl)methyl]-4-fluoro-N,5-dimethylbenzenesulfonamide
CID 115421383
5-(2-aminoethyl)-N-[(5-chlorothiophen-2-yl)methyl]-N-methylthiophene-2-sulfonamide
CID 61439859
N-[(5-chlorothiophen-2-yl)methyl]-N-methyl-2-oxochromene-6-sulfonamide
CID 31534598
3-amino-N-[(5-chlorothiophen-2-yl)methyl]-N-methylpyridine-2-sulfonamide
CID 103305076
5-amino-N-[(5-chlorothiophen-2-yl)methyl]-2,4-difluoro-N-methylbenzenesulfonamide
CID 61125967
N-[(5-chlorothiophen-2-yl)methyl]-N,4-dimethyl-2-oxo-3H-1,3-thiazole-5-sulfonamide
CID 60716009
3-[(5-chlorothiophen-2-yl)methyl-methylsulfamoyl]thiophene-2-carboxylic acid
CID 60709103
4-bromo-N-[(5-chlorothiophen-2-yl)methyl]-N-ethylbenzenesulfonamide
CID 9301903
N-[(5-chlorothiophen-2-yl)methyl]-N,4-dimethyl-2-(methylaminomethyl)thiophene-3-sulfonamide
CID 102752488

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[(5-chlorothiophen-2-yl)methyl]-N-methylbenzenesulfonamide?
The IUPAC name of 4-amino-N-[(5-chlorothiophen-2-yl)methyl]-N-methylbenzenesulfonamide (CID 54978657) is 4-amino-N-[(5-chlorothiophen-2-yl)methyl]-N-methylbenzenesulfonamide.
What is the SMILES notation for 4-amino-N-[(5-chlorothiophen-2-yl)methyl]-N-methylbenzenesulfonamide?
The canonical SMILES for 4-amino-N-[(5-chlorothiophen-2-yl)methyl]-N-methylbenzenesulfonamide is CN(Cc1ccc(Cl)s1)S(=O)(=O)c1ccc(N)cc1.
What is the InChIKey of 4-amino-N-[(5-chlorothiophen-2-yl)methyl]-N-methylbenzenesulfonamide?
The InChIKey is QSZQSNCYAKWZFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O2S2/c1-15(8-10-4-7-12(13)18-10)19(16,17)11-5-2-9(14)3-6-11/h2-7H,8,14H2,1H3.
What are the key properties of 4-amino-N-[(5-chlorothiophen-2-yl)methyl]-N-methylbenzenesulfonamide?
4-amino-N-[(5-chlorothiophen-2-yl)methyl]-N-methylbenzenesulfonamide has a molecular weight of 316.84 g/mol, XLogP of 2.80, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[(5-chlorothiophen-2-yl)methyl]-N-methylbenzenesulfonamide is sourced from PubChem (CID 54978657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).