3-chloro-4-cyano-N-[1-(1,3-thiazol-2-yl)ethyl]benzenesulfonamide

C12H10ClN3O2S2 — CID 115616293

IUPAC3-chloro-4-cyano-N-[1-(1,3-thiazol-2-yl)ethyl]benzenesulfonamide
SMILESCC(NS(=O)(=O)c1ccc(C#N)c(Cl)c1)c1nccs1
InChIInChI=1S/C12H10ClN3O2S2/c1-8(12-15-4-5-19-12)16-20(17,18)10-3-2-9(7-14)11(13)6-10/h2-6,8,16H,1H3
InChIKeyCBXVEKCLSSISTC-UHFFFAOYSA-N
MW327.82 g/mol
LogP2.71
Rot. Bonds4

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

3-chloro-4-cyano-N-[1-(1,3-thiazol-2-yl)ethyl]benzenesulfonamide (PubChem CID 115616293) has the molecular formula C12H10ClN3O2S2 and a molecular weight of 327.82 g/mol. Its IUPAC name is 3-chloro-4-cyano-N-[1-(1,3-thiazol-2-yl)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-4-cyano-N-[1-(1,3-thiazol-2-yl)ethyl]benzenesulfonamide
PubChem CID115616293
Molecular FormulaC12H10ClN3O2S2
Molecular Weight327.82 g/mol
Exact Mass326.99
IUPAC Name3-chloro-4-cyano-N-[1-(1,3-thiazol-2-yl)ethyl]benzenesulfonamide
SMILESCC(NS(=O)(=O)c1ccc(C#N)c(Cl)c1)c1nccs1
InChIInChI=1S/C12H10ClN3O2S2/c1-8(12-15-4-5-19-12)16-20(17,18)10-3-2-9(7-14)11(13)6-10/h2-6,8,16H,1H3
InChIKeyCBXVEKCLSSISTC-UHFFFAOYSA-N
XLogP2.71
TPSA82.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.82
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-cyano-N-[1-(1,3-thiazol-2-yl)ethyl]pyridine-3-sulfonamide
CID 115616292
3-chloro-4-cyano-N-propan-2-ylbenzenesulfonamide
CID 112684851
2-chloro-4-[1-(1,3-thiazol-2-yl)ethylamino]benzonitrile
CID 63938853
2-chloro-5-cyano-N-[1-(1,3-thiazol-2-yl)ethyl]benzenesulfonamide
CID 80704573
3-chloro-4-cyano-N-[1-(5-methylthiophen-2-yl)ethyl]benzenesulfonamide
CID 115590735
5-chloro-6-(ethylamino)-N-[1-(1,3-thiazol-2-yl)ethyl]pyridine-3-sulfonamide
CID 64601724
3-chloro-4-cyano-N-[2-(1,3-thiazol-2-yl)ethyl]benzenesulfonamide
CID 115598540
3-chloro-4-cyano-N-(1-hydroxypropan-2-yl)benzenesulfonamide
CID 115755311
3-chloro-4-cyano-N-(1-thiophen-2-ylpropan-2-yl)benzenesulfonamide
CID 115582135
2-cyano-N-[1-(1,3-thiazol-2-yl)ethyl]pyridine-3-sulfonamide
CID 106545998
methyl (2S)-2-[(3-chloro-4-cyanophenyl)sulfonylamino]propanoate
CID 87040378
3-chloro-4-cyano-N-(1-ethoxypropan-2-yl)benzenesulfonamide
CID 112686588

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-cyano-N-[1-(1,3-thiazol-2-yl)ethyl]benzenesulfonamide?
The IUPAC name of 3-chloro-4-cyano-N-[1-(1,3-thiazol-2-yl)ethyl]benzenesulfonamide (CID 115616293) is 3-chloro-4-cyano-N-[1-(1,3-thiazol-2-yl)ethyl]benzenesulfonamide.
What is the SMILES notation for 3-chloro-4-cyano-N-[1-(1,3-thiazol-2-yl)ethyl]benzenesulfonamide?
The canonical SMILES for 3-chloro-4-cyano-N-[1-(1,3-thiazol-2-yl)ethyl]benzenesulfonamide is CC(NS(=O)(=O)c1ccc(C#N)c(Cl)c1)c1nccs1.
What is the InChIKey of 3-chloro-4-cyano-N-[1-(1,3-thiazol-2-yl)ethyl]benzenesulfonamide?
The InChIKey is CBXVEKCLSSISTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClN3O2S2/c1-8(12-15-4-5-19-12)16-20(17,18)10-3-2-9(7-14)11(13)6-10/h2-6,8,16H,1H3.
What are the key properties of 3-chloro-4-cyano-N-[1-(1,3-thiazol-2-yl)ethyl]benzenesulfonamide?
3-chloro-4-cyano-N-[1-(1,3-thiazol-2-yl)ethyl]benzenesulfonamide has a molecular weight of 327.82 g/mol, XLogP of 2.71, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-cyano-N-[1-(1,3-thiazol-2-yl)ethyl]benzenesulfonamide is sourced from PubChem (CID 115616293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).