N-[(3-chloro-5-ethylsulfonylphenyl)methyl]thiophene-2-sulfonamide

C13H14ClNO4S3 — CID 156906232

IUPACN-[(3-chloro-5-ethylsulfonylphenyl)methyl]thiophene-2-sulfonamide
SMILESCCS(=O)(=O)c1cc(Cl)cc(CNS(=O)(=O)c2cccs2)c1
InChIInChI=1S/C13H14ClNO4S3/c1-2-21(16,17)12-7-10(6-11(14)8-12)9-15-22(18,19)13-4-3-5-20-13/h3-8,15H,2,9H2,1H3
InChIKeyVNRPKFRDZXKXJD-UHFFFAOYSA-N
MW379.91 g/mol
LogP2.67
Rot. Bonds6

About N-[(3-chloro-5-ethylsulfonylphenyl)methyl]thiophene-2-sulfonamide

N-[(3-chloro-5-ethylsulfonylphenyl)methyl]thiophene-2-sulfonamide (PubChem CID 156906232) has the molecular formula C13H14ClNO4S3 and a molecular weight of 379.91 g/mol. Its IUPAC name is N-[(3-chloro-5-ethylsulfonylphenyl)methyl]thiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[(3-chloro-5-ethylsulfonylphenyl)methyl]thiophene-2-sulfonamide
PubChem CID156906232
Molecular FormulaC13H14ClNO4S3
Molecular Weight379.91 g/mol
Exact Mass378.98
IUPAC NameN-[(3-chloro-5-ethylsulfonylphenyl)methyl]thiophene-2-sulfonamide
SMILESCCS(=O)(=O)c1cc(Cl)cc(CNS(=O)(=O)c2cccs2)c1
InChIInChI=1S/C13H14ClNO4S3/c1-2-21(16,17)12-7-10(6-11(14)8-12)9-15-22(18,19)13-4-3-5-20-13/h3-8,15H,2,9H2,1H3
InChIKeyVNRPKFRDZXKXJD-UHFFFAOYSA-N
XLogP2.67
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.91
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-benzylthiophene-2-sulfonamide
CID 765826
N-[(2,4-dichlorophenyl)methyl]thiophene-2-sulfonamide
CID 846308
N-[2-(4-chlorophenyl)ethyl]thiophene-2-sulfonamide
CID 6470169
4-chloro-N-[(2,5-dimethylthiophen-3-yl)methyl]benzenesulfonamide
CID 141518719
5-chloro-N-[2-(4-sulfamoylphenyl)ethyl]thiophene-2-sulfonamide
CID 2098655
5-Chloro-thiophene-2-sulfonic acid 4-methyl-benzylamide
CID 893794
3-chloro-4-fluoro-N-(thiophen-3-ylmethyl)benzenesulfonamide
CID 25869464
(3-Chloro-5-methanesulfonylphenyl)methanamine hydrochloride
CID 66877784
N-[(2-chlorophenyl)methyl]thiophene-2-sulfonamide
CID 971284
N-[(4-chloro-2-methylphenyl)methyl]thiophene-2-sulfonamide
CID 5003745
2,5-dichloro-N-(thiophen-3-ylmethyl)benzenesulfonamide
CID 21110285
5-chloro-N-(4-fluorobenzyl)thiophene-2-sulfonamide
CID 893742

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-5-ethylsulfonylphenyl)methyl]thiophene-2-sulfonamide?
The IUPAC name of N-[(3-chloro-5-ethylsulfonylphenyl)methyl]thiophene-2-sulfonamide (CID 156906232) is N-[(3-chloro-5-ethylsulfonylphenyl)methyl]thiophene-2-sulfonamide.
What is the SMILES notation for N-[(3-chloro-5-ethylsulfonylphenyl)methyl]thiophene-2-sulfonamide?
The canonical SMILES for N-[(3-chloro-5-ethylsulfonylphenyl)methyl]thiophene-2-sulfonamide is CCS(=O)(=O)c1cc(Cl)cc(CNS(=O)(=O)c2cccs2)c1.
What is the InChIKey of N-[(3-chloro-5-ethylsulfonylphenyl)methyl]thiophene-2-sulfonamide?
The InChIKey is VNRPKFRDZXKXJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClNO4S3/c1-2-21(16,17)12-7-10(6-11(14)8-12)9-15-22(18,19)13-4-3-5-20-13/h3-8,15H,2,9H2,1H3.
What are the key properties of N-[(3-chloro-5-ethylsulfonylphenyl)methyl]thiophene-2-sulfonamide?
N-[(3-chloro-5-ethylsulfonylphenyl)methyl]thiophene-2-sulfonamide has a molecular weight of 379.91 g/mol, XLogP of 2.67, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-5-ethylsulfonylphenyl)methyl]thiophene-2-sulfonamide is sourced from PubChem (CID 156906232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).