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

C18H15ClN4O2S — CID 55903921

IUPAC3-chloro-4-cyano-N-[2-(1-phenylpyrazol-4-yl)ethyl]benzenesulfonamide
SMILESN#Cc1ccc(S(=O)(=O)NCCc2cnn(-c3ccccc3)c2)cc1Cl
InChIInChI=1S/C18H15ClN4O2S/c19-18-10-17(7-6-15(18)11-20)26(24,25)22-9-8-14-12-21-23(13-14)16-4-2-1-3-5-16/h1-7,10,12-13,22H,8-9H2
InChIKeyBTNIBYPRUOFFCF-UHFFFAOYSA-N
MW386.86 g/mol
LogP2.92
Rot. Bonds6

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

3-chloro-4-cyano-N-[2-(1-phenylpyrazol-4-yl)ethyl]benzenesulfonamide (PubChem CID 55903921) has the molecular formula C18H15ClN4O2S and a molecular weight of 386.86 g/mol. Its IUPAC name is 3-chloro-4-cyano-N-[2-(1-phenylpyrazol-4-yl)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-4-cyano-N-[2-(1-phenylpyrazol-4-yl)ethyl]benzenesulfonamide
PubChem CID55903921
Molecular FormulaC18H15ClN4O2S
Molecular Weight386.86 g/mol
Exact Mass386.06
IUPAC Name3-chloro-4-cyano-N-[2-(1-phenylpyrazol-4-yl)ethyl]benzenesulfonamide
SMILESN#Cc1ccc(S(=O)(=O)NCCc2cnn(-c3ccccc3)c2)cc1Cl
InChIInChI=1S/C18H15ClN4O2S/c19-18-10-17(7-6-15(18)11-20)26(24,25)22-9-8-14-12-21-23(13-14)16-4-2-1-3-5-16/h1-7,10,12-13,22H,8-9H2
InChIKeyBTNIBYPRUOFFCF-UHFFFAOYSA-N
XLogP2.92
TPSA87.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.86
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-chloro-4-cyano-N-[2-(2-methylpyrazol-3-yl)ethyl]benzenesulfonamide
CID 104693945
3-chloro-4-cyano-N-(2-thiophen-3-ylethyl)benzenesulfonamide
CID 115588783
2,3,4,5,6-pentamethyl-N-[2-(1-phenylpyrazol-4-yl)ethyl]benzenesulfonamide
CID 18269364
3-chloro-4-cyano-N-[2-(1,3-thiazol-2-yl)ethyl]benzenesulfonamide
CID 115598540
2-chloro-N-[2-(1-phenylpyrazol-4-yl)ethyl]-5-(propan-2-ylsulfamoyl)benzamide
CID 55505479
3-chloro-4-cyano-N-(3-iodopropyl)benzenesulfonamide
CID 106442080
5-bromo-N-[2-(1-phenylpyrazol-4-yl)ethyl]thiophene-2-sulfonamide
CID 18148720
2-chloro-5-(dimethylsulfamoyl)-N-[2-(1-phenylpyrazol-4-yl)ethyl]benzamide
CID 134000628
3-chloro-4-cyano-N-[2-(ethylamino)ethyl]benzenesulfonamide
CID 112703431
2-chloro-5-[(4-fluorophenyl)sulfamoyl]-N-[2-(1-phenylpyrazol-4-yl)ethyl]benzamide
CID 134000560
3-chloro-4-cyano-N-(3-methylsulfonylpropyl)benzenesulfonamide
CID 115591016
3-chloro-4-cyano-N-(6-hydroxyhexyl)benzenesulfonamide
CID 103918322

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-cyano-N-[2-(1-phenylpyrazol-4-yl)ethyl]benzenesulfonamide?
The IUPAC name of 3-chloro-4-cyano-N-[2-(1-phenylpyrazol-4-yl)ethyl]benzenesulfonamide (CID 55903921) is 3-chloro-4-cyano-N-[2-(1-phenylpyrazol-4-yl)ethyl]benzenesulfonamide.
What is the SMILES notation for 3-chloro-4-cyano-N-[2-(1-phenylpyrazol-4-yl)ethyl]benzenesulfonamide?
The canonical SMILES for 3-chloro-4-cyano-N-[2-(1-phenylpyrazol-4-yl)ethyl]benzenesulfonamide is N#Cc1ccc(S(=O)(=O)NCCc2cnn(-c3ccccc3)c2)cc1Cl.
What is the InChIKey of 3-chloro-4-cyano-N-[2-(1-phenylpyrazol-4-yl)ethyl]benzenesulfonamide?
The InChIKey is BTNIBYPRUOFFCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN4O2S/c19-18-10-17(7-6-15(18)11-20)26(24,25)22-9-8-14-12-21-23(13-14)16-4-2-1-3-5-16/h1-7,10,12-13,22H,8-9H2.
What are the key properties of 3-chloro-4-cyano-N-[2-(1-phenylpyrazol-4-yl)ethyl]benzenesulfonamide?
3-chloro-4-cyano-N-[2-(1-phenylpyrazol-4-yl)ethyl]benzenesulfonamide has a molecular weight of 386.86 g/mol, XLogP of 2.92, 6 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-phenylpyrazol-4-yl)ethyl]benzenesulfonamide is sourced from PubChem (CID 55903921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).