3-(chloromethyl)-N-methyl-N-(1-thiophen-2-ylpropan-2-yl)benzenesulfonamide

C15H18ClNO2S2 — CID 79491521

IUPAC3-(chloromethyl)-N-methyl-N-(1-thiophen-2-ylpropan-2-yl)benzenesulfonamide
SMILESCC(Cc1cccs1)N(C)S(=O)(=O)c1cccc(CCl)c1
InChIInChI=1S/C15H18ClNO2S2/c1-12(9-14-6-4-8-20-14)17(2)21(18,19)15-7-3-5-13(10-15)11-16/h3-8,10,12H,9,11H2,1-2H3
InChIKeyBRQKETYVNOHAGG-UHFFFAOYSA-N
MW343.90 g/mol
LogP3.74
Rot. Bonds6

About 3-(chloromethyl)-N-methyl-N-(1-thiophen-2-ylpropan-2-yl)benzenesulfonamide

3-(chloromethyl)-N-methyl-N-(1-thiophen-2-ylpropan-2-yl)benzenesulfonamide (PubChem CID 79491521) has the molecular formula C15H18ClNO2S2 and a molecular weight of 343.90 g/mol. Its IUPAC name is 3-(chloromethyl)-N-methyl-N-(1-thiophen-2-ylpropan-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-(chloromethyl)-N-methyl-N-(1-thiophen-2-ylpropan-2-yl)benzenesulfonamide
PubChem CID79491521
Molecular FormulaC15H18ClNO2S2
Molecular Weight343.90 g/mol
Exact Mass343.05
IUPAC Name3-(chloromethyl)-N-methyl-N-(1-thiophen-2-ylpropan-2-yl)benzenesulfonamide
SMILESCC(Cc1cccs1)N(C)S(=O)(=O)c1cccc(CCl)c1
InChIInChI=1S/C15H18ClNO2S2/c1-12(9-14-6-4-8-20-14)17(2)21(18,19)15-7-3-5-13(10-15)11-16/h3-8,10,12H,9,11H2,1-2H3
InChIKeyBRQKETYVNOHAGG-UHFFFAOYSA-N
XLogP3.74
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.90
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(aminomethyl)-N-methyl-N-(1-thiophen-2-ylpropan-2-yl)benzenesulfonamide
CID 79491901
5-(chloromethyl)-N-methyl-N-(1-thiophen-2-ylpropan-2-yl)-1H-pyrrole-3-sulfonamide
CID 79493978
3-amino-4-fluoro-N-methyl-N-(1-thiophen-2-ylpropan-2-yl)benzenesulfonamide
CID 79471331
4-amino-3-fluoro-N-methyl-N-(1-thiophen-2-ylpropan-2-yl)benzenesulfonamide
CID 82846366
3-(chloromethyl)-N,N-dimethylbenzenesulfonamide
CID 2106886
5-bromo-4-chloro-N-methyl-N-(1-thiophen-2-ylpropan-2-yl)thiophene-2-sulfonamide
CID 80580037
2-chloro-N-methyl-N-(1-thiophen-2-ylpropan-2-yl)-1,3-thiazole-5-sulfonamide
CID 79485930
5-bromo-N,2-dimethyl-N-(1-thiophen-2-ylpropan-2-yl)benzenesulfonamide
CID 79488960
5-methyl-4-[methyl-[(2S)-1-thiophen-2-ylpropan-2-yl]sulfamoyl]furan-2-carboxylic acid
CID 99775173
4-amino-2-fluoro-N-methyl-N-(1-thiophen-2-ylpropan-2-yl)benzenesulfonamide
CID 79471427
2-bromo-4-fluoro-N-methyl-N-(1-thiophen-2-ylpropan-2-yl)benzenesulfonamide
CID 79488959
3-(chloromethyl)-N-(2-methylpropyl)-N-pentan-3-ylbenzenesulfonamide
CID 79489344

Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-N-methyl-N-(1-thiophen-2-ylpropan-2-yl)benzenesulfonamide?
The IUPAC name of 3-(chloromethyl)-N-methyl-N-(1-thiophen-2-ylpropan-2-yl)benzenesulfonamide (CID 79491521) is 3-(chloromethyl)-N-methyl-N-(1-thiophen-2-ylpropan-2-yl)benzenesulfonamide.
What is the SMILES notation for 3-(chloromethyl)-N-methyl-N-(1-thiophen-2-ylpropan-2-yl)benzenesulfonamide?
The canonical SMILES for 3-(chloromethyl)-N-methyl-N-(1-thiophen-2-ylpropan-2-yl)benzenesulfonamide is CC(Cc1cccs1)N(C)S(=O)(=O)c1cccc(CCl)c1.
What is the InChIKey of 3-(chloromethyl)-N-methyl-N-(1-thiophen-2-ylpropan-2-yl)benzenesulfonamide?
The InChIKey is BRQKETYVNOHAGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClNO2S2/c1-12(9-14-6-4-8-20-14)17(2)21(18,19)15-7-3-5-13(10-15)11-16/h3-8,10,12H,9,11H2,1-2H3.
What are the key properties of 3-(chloromethyl)-N-methyl-N-(1-thiophen-2-ylpropan-2-yl)benzenesulfonamide?
3-(chloromethyl)-N-methyl-N-(1-thiophen-2-ylpropan-2-yl)benzenesulfonamide has a molecular weight of 343.90 g/mol, XLogP of 3.74, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-N-methyl-N-(1-thiophen-2-ylpropan-2-yl)benzenesulfonamide is sourced from PubChem (CID 79491521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).