3-chloro-4-cyano-N-[1-(5-methylthiophen-2-yl)ethyl]benzenesulfonamide

C14H13ClN2O2S2 — CID 115590735

IUPAC3-chloro-4-cyano-N-[1-(5-methylthiophen-2-yl)ethyl]benzenesulfonamide
SMILESCc1ccc(C(C)NS(=O)(=O)c2ccc(C#N)c(Cl)c2)s1
InChIInChI=1S/C14H13ClN2O2S2/c1-9-3-6-14(20-9)10(2)17-21(18,19)12-5-4-11(8-16)13(15)7-12/h3-7,10,17H,1-2H3
InChIKeyGXHWAASDFCWIKU-UHFFFAOYSA-N
MW340.86 g/mol
LogP3.62
Rot. Bonds4

About 3-chloro-4-cyano-N-[1-(5-methylthiophen-2-yl)ethyl]benzenesulfonamide

3-chloro-4-cyano-N-[1-(5-methylthiophen-2-yl)ethyl]benzenesulfonamide (PubChem CID 115590735) has the molecular formula C14H13ClN2O2S2 and a molecular weight of 340.86 g/mol. Its IUPAC name is 3-chloro-4-cyano-N-[1-(5-methylthiophen-2-yl)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-4-cyano-N-[1-(5-methylthiophen-2-yl)ethyl]benzenesulfonamide
PubChem CID115590735
Molecular FormulaC14H13ClN2O2S2
Molecular Weight340.86 g/mol
Exact Mass340.01
IUPAC Name3-chloro-4-cyano-N-[1-(5-methylthiophen-2-yl)ethyl]benzenesulfonamide
SMILESCc1ccc(C(C)NS(=O)(=O)c2ccc(C#N)c(Cl)c2)s1
InChIInChI=1S/C14H13ClN2O2S2/c1-9-3-6-14(20-9)10(2)17-21(18,19)12-5-4-11(8-16)13(15)7-12/h3-7,10,17H,1-2H3
InChIKeyGXHWAASDFCWIKU-UHFFFAOYSA-N
XLogP3.62
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.86
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-chloro-4-cyano-N-propan-2-ylbenzenesulfonamide
CID 112684851
5,6-dichloro-N-[1-(5-methylthiophen-2-yl)ethyl]pyridine-3-sulfonamide
CID 64607266
3-chloro-4-cyano-N-[1-(1,3-thiazol-2-yl)ethyl]benzenesulfonamide
CID 115616293
3-chloro-4-cyano-N-(1-hydroxypropan-2-yl)benzenesulfonamide
CID 115755311
methyl (2S)-2-[(3-chloro-4-cyanophenyl)sulfonylamino]propanoate
CID 87040378
3-chloro-4-cyano-N-(1-ethoxypropan-2-yl)benzenesulfonamide
CID 112686588
N-(1-amino-4-methylpentan-2-yl)-3-chloro-4-cyanobenzenesulfonamide
CID 115752456
N-(1-amino-4-methylpentan-2-yl)-3-chloro-4-cyanobenzenesulfonamide;hydrochloride
CID 119983339
3-chloro-4-cyano-N-(1-thiophen-2-ylpropan-2-yl)benzenesulfonamide
CID 115582135
3-chloro-4-cyano-N-[1-(oxolan-3-yl)ethyl]benzenesulfonamide
CID 115650641
3-chloro-4-cyano-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)benzenesulfonamide
CID 103861189
N-[1-(5-methylthiophen-2-yl)ethyl]-2,3-dihydro-1H-indole-5-sulfonamide
CID 61477904

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-cyano-N-[1-(5-methylthiophen-2-yl)ethyl]benzenesulfonamide?
The IUPAC name of 3-chloro-4-cyano-N-[1-(5-methylthiophen-2-yl)ethyl]benzenesulfonamide (CID 115590735) is 3-chloro-4-cyano-N-[1-(5-methylthiophen-2-yl)ethyl]benzenesulfonamide.
What is the SMILES notation for 3-chloro-4-cyano-N-[1-(5-methylthiophen-2-yl)ethyl]benzenesulfonamide?
The canonical SMILES for 3-chloro-4-cyano-N-[1-(5-methylthiophen-2-yl)ethyl]benzenesulfonamide is Cc1ccc(C(C)NS(=O)(=O)c2ccc(C#N)c(Cl)c2)s1.
What is the InChIKey of 3-chloro-4-cyano-N-[1-(5-methylthiophen-2-yl)ethyl]benzenesulfonamide?
The InChIKey is GXHWAASDFCWIKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN2O2S2/c1-9-3-6-14(20-9)10(2)17-21(18,19)12-5-4-11(8-16)13(15)7-12/h3-7,10,17H,1-2H3.
What are the key properties of 3-chloro-4-cyano-N-[1-(5-methylthiophen-2-yl)ethyl]benzenesulfonamide?
3-chloro-4-cyano-N-[1-(5-methylthiophen-2-yl)ethyl]benzenesulfonamide has a molecular weight of 340.86 g/mol, XLogP of 3.62, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-cyano-N-[1-(5-methylthiophen-2-yl)ethyl]benzenesulfonamide is sourced from PubChem (CID 115590735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).