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

C12H10ClN3O2S2 — CID 115598540

IUPAC3-chloro-4-cyano-N-[2-(1,3-thiazol-2-yl)ethyl]benzenesulfonamide
SMILESN#Cc1ccc(S(=O)(=O)NCCc2nccs2)cc1Cl
InChIInChI=1S/C12H10ClN3O2S2/c13-11-7-10(2-1-9(11)8-14)20(17,18)16-4-3-12-15-5-6-19-12/h1-2,5-7,16H,3-4H2
InChIKeyBDVQTWHKXYGKOJ-UHFFFAOYSA-N
MW327.82 g/mol
LogP2.19
Rot. Bonds5

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

3-chloro-4-cyano-N-[2-(1,3-thiazol-2-yl)ethyl]benzenesulfonamide (PubChem CID 115598540) has the molecular formula C12H10ClN3O2S2 and a molecular weight of 327.82 g/mol. Its IUPAC name is 3-chloro-4-cyano-N-[2-(1,3-thiazol-2-yl)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-4-cyano-N-[2-(1,3-thiazol-2-yl)ethyl]benzenesulfonamide
PubChem CID115598540
Molecular FormulaC12H10ClN3O2S2
Molecular Weight327.82 g/mol
Exact Mass326.99
IUPAC Name3-chloro-4-cyano-N-[2-(1,3-thiazol-2-yl)ethyl]benzenesulfonamide
SMILESN#Cc1ccc(S(=O)(=O)NCCc2nccs2)cc1Cl
InChIInChI=1S/C12H10ClN3O2S2/c13-11-7-10(2-1-9(11)8-14)20(17,18)16-4-3-12-15-5-6-19-12/h1-2,5-7,16H,3-4H2
InChIKeyBDVQTWHKXYGKOJ-UHFFFAOYSA-N
XLogP2.19
TPSA82.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.82
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-cyano-4-fluoro-N-[2-(1,3-thiazol-2-yl)ethyl]benzenesulfonamide
CID 63239719
3-chloro-4-cyano-N-(2-thiophen-3-ylethyl)benzenesulfonamide
CID 115588783
3-chloro-4-cyano-N-[2-(2-methylpyrazol-3-yl)ethyl]benzenesulfonamide
CID 104693945
3-chloro-4-cyano-N-(3-methylsulfonylpropyl)benzenesulfonamide
CID 115591016
3-chloro-4-cyano-N-(3-iodopropyl)benzenesulfonamide
CID 106442080
3-chloro-4-cyano-N-[1-(1,3-thiazol-2-yl)ethyl]benzenesulfonamide
CID 115616293
N-[(3-bromothiophen-2-yl)methyl]-3-chloro-4-cyanobenzenesulfonamide
CID 115598090
3-chloro-4-cyano-N-[2-(ethylamino)ethyl]benzenesulfonamide
CID 112703431
4-amino-3-fluoro-N-[2-(1,3-thiazol-2-yl)ethyl]benzenesulfonamide
CID 82844642
3-chloro-4-cyano-N-(6-hydroxyhexyl)benzenesulfonamide
CID 103918322
2-[(3-chloro-4-cyanophenyl)sulfonylamino]ethylurea
CID 112691993
3-methyl-N-[2-(1,3-thiazol-2-yl)ethyl]benzenesulfonamide
CID 49460269

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-cyano-N-[2-(1,3-thiazol-2-yl)ethyl]benzenesulfonamide?
The IUPAC name of 3-chloro-4-cyano-N-[2-(1,3-thiazol-2-yl)ethyl]benzenesulfonamide (CID 115598540) is 3-chloro-4-cyano-N-[2-(1,3-thiazol-2-yl)ethyl]benzenesulfonamide.
What is the SMILES notation for 3-chloro-4-cyano-N-[2-(1,3-thiazol-2-yl)ethyl]benzenesulfonamide?
The canonical SMILES for 3-chloro-4-cyano-N-[2-(1,3-thiazol-2-yl)ethyl]benzenesulfonamide is N#Cc1ccc(S(=O)(=O)NCCc2nccs2)cc1Cl.
What is the InChIKey of 3-chloro-4-cyano-N-[2-(1,3-thiazol-2-yl)ethyl]benzenesulfonamide?
The InChIKey is BDVQTWHKXYGKOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClN3O2S2/c13-11-7-10(2-1-9(11)8-14)20(17,18)16-4-3-12-15-5-6-19-12/h1-2,5-7,16H,3-4H2.
What are the key properties of 3-chloro-4-cyano-N-[2-(1,3-thiazol-2-yl)ethyl]benzenesulfonamide?
3-chloro-4-cyano-N-[2-(1,3-thiazol-2-yl)ethyl]benzenesulfonamide has a molecular weight of 327.82 g/mol, XLogP of 2.19, 5 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-[2-(1,3-thiazol-2-yl)ethyl]benzenesulfonamide is sourced from PubChem (CID 115598540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).