3-chloro-4-cyano-N-(1-thiophen-2-ylpropan-2-yl)benzenesulfonamide

C14H13ClN2O2S2 — CID 115582135

IUPAC3-chloro-4-cyano-N-(1-thiophen-2-ylpropan-2-yl)benzenesulfonamide
SMILESCC(Cc1cccs1)NS(=O)(=O)c1ccc(C#N)c(Cl)c1
InChIInChI=1S/C14H13ClN2O2S2/c1-10(7-12-3-2-6-20-12)17-21(18,19)13-5-4-11(9-16)14(15)8-13/h2-6,8,10,17H,7H2,1H3
InChIKeyXSZHVODZTJRREB-UHFFFAOYSA-N
MW340.86 g/mol
LogP3.18
Rot. Bonds5

About 3-chloro-4-cyano-N-(1-thiophen-2-ylpropan-2-yl)benzenesulfonamide

3-chloro-4-cyano-N-(1-thiophen-2-ylpropan-2-yl)benzenesulfonamide (PubChem CID 115582135) has the molecular formula C14H13ClN2O2S2 and a molecular weight of 340.86 g/mol. Its IUPAC name is 3-chloro-4-cyano-N-(1-thiophen-2-ylpropan-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-4-cyano-N-(1-thiophen-2-ylpropan-2-yl)benzenesulfonamide
PubChem CID115582135
Molecular FormulaC14H13ClN2O2S2
Molecular Weight340.86 g/mol
Exact Mass340.01
IUPAC Name3-chloro-4-cyano-N-(1-thiophen-2-ylpropan-2-yl)benzenesulfonamide
SMILESCC(Cc1cccs1)NS(=O)(=O)c1ccc(C#N)c(Cl)c1
InChIInChI=1S/C14H13ClN2O2S2/c1-10(7-12-3-2-6-20-12)17-21(18,19)13-5-4-11(9-16)14(15)8-13/h2-6,8,10,17H,7H2,1H3
InChIKeyXSZHVODZTJRREB-UHFFFAOYSA-N
XLogP3.18
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.86
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(aminomethyl)-4-chloro-N-(1-thiophen-2-ylpropan-2-yl)benzenesulfonamide
CID 106004402
3-chloro-4-cyano-N-(1-hydroxypropan-2-yl)benzenesulfonamide
CID 115755311
4-(cyanomethyl)-N-(1-thiophen-2-ylpropan-2-yl)benzenesulfonamide
CID 79203526
3-chloro-4-cyano-N-propan-2-ylbenzenesulfonamide
CID 112684851
3-chloro-4-cyano-N-(1-ethoxypropan-2-yl)benzenesulfonamide
CID 112686588
4-amino-2-chloro-N-(1-thiophen-2-ylpropan-2-yl)benzenesulfonamide
CID 63291622
5-amino-2-chloro-N-(1-thiophen-2-ylpropan-2-yl)benzenesulfonamide
CID 63291710
3-chloro-4-cyano-N-[1-(1,3-thiazol-2-yl)ethyl]benzenesulfonamide
CID 115616293
N-(1-amino-4-methylpentan-2-yl)-3-chloro-4-cyanobenzenesulfonamide
CID 115752456
methyl (2S)-2-[(3-chloro-4-cyanophenyl)sulfonylamino]propanoate
CID 87040378
N-(1-amino-4-methylpentan-2-yl)-3-chloro-4-cyanobenzenesulfonamide;hydrochloride
CID 119983339
3-chloro-4-cyano-N-[1-(5-methylthiophen-2-yl)ethyl]benzenesulfonamide
CID 115590735

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-cyano-N-(1-thiophen-2-ylpropan-2-yl)benzenesulfonamide?
The IUPAC name of 3-chloro-4-cyano-N-(1-thiophen-2-ylpropan-2-yl)benzenesulfonamide (CID 115582135) is 3-chloro-4-cyano-N-(1-thiophen-2-ylpropan-2-yl)benzenesulfonamide.
What is the SMILES notation for 3-chloro-4-cyano-N-(1-thiophen-2-ylpropan-2-yl)benzenesulfonamide?
The canonical SMILES for 3-chloro-4-cyano-N-(1-thiophen-2-ylpropan-2-yl)benzenesulfonamide is CC(Cc1cccs1)NS(=O)(=O)c1ccc(C#N)c(Cl)c1.
What is the InChIKey of 3-chloro-4-cyano-N-(1-thiophen-2-ylpropan-2-yl)benzenesulfonamide?
The InChIKey is XSZHVODZTJRREB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN2O2S2/c1-10(7-12-3-2-6-20-12)17-21(18,19)13-5-4-11(9-16)14(15)8-13/h2-6,8,10,17H,7H2,1H3.
What are the key properties of 3-chloro-4-cyano-N-(1-thiophen-2-ylpropan-2-yl)benzenesulfonamide?
3-chloro-4-cyano-N-(1-thiophen-2-ylpropan-2-yl)benzenesulfonamide has a molecular weight of 340.86 g/mol, XLogP of 3.18, 5 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-thiophen-2-ylpropan-2-yl)benzenesulfonamide is sourced from PubChem (CID 115582135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).