4-chloro-N-[2-(2-methylphenyl)pyrazol-3-yl]-3-methylsulfonylbenzenesulfonamide

C17H16ClN3O4S2 — CID 122143423

IUPAC4-chloro-N-[2-(2-methylphenyl)pyrazol-3-yl]-3-methylsulfonylbenzenesulfonamide
SMILESCc1ccccc1-n1nccc1NS(=O)(=O)c1ccc(Cl)c(S(C)(=O)=O)c1
InChIInChI=1S/C17H16ClN3O4S2/c1-12-5-3-4-6-15(12)21-17(9-10-19-21)20-27(24,25)13-7-8-14(18)16(11-13)26(2,22)23/h3-11,20H,1-2H3
InChIKeyIDIDUPLEBVLQML-UHFFFAOYSA-N
MW425.92 g/mol
LogP3.04
Rot. Bonds5

About 4-chloro-N-[2-(2-methylphenyl)pyrazol-3-yl]-3-methylsulfonylbenzenesulfonamide

4-chloro-N-[2-(2-methylphenyl)pyrazol-3-yl]-3-methylsulfonylbenzenesulfonamide (PubChem CID 122143423) has the molecular formula C17H16ClN3O4S2 and a molecular weight of 425.92 g/mol. Its IUPAC name is 4-chloro-N-[2-(2-methylphenyl)pyrazol-3-yl]-3-methylsulfonylbenzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[2-(2-methylphenyl)pyrazol-3-yl]-3-methylsulfonylbenzenesulfonamide
PubChem CID122143423
Molecular FormulaC17H16ClN3O4S2
Molecular Weight425.92 g/mol
Exact Mass425.03
IUPAC Name4-chloro-N-[2-(2-methylphenyl)pyrazol-3-yl]-3-methylsulfonylbenzenesulfonamide
SMILESCc1ccccc1-n1nccc1NS(=O)(=O)c1ccc(Cl)c(S(C)(=O)=O)c1
InChIInChI=1S/C17H16ClN3O4S2/c1-12-5-3-4-6-15(12)21-17(9-10-19-21)20-27(24,25)13-7-8-14(18)16(11-13)26(2,22)23/h3-11,20H,1-2H3
InChIKeyIDIDUPLEBVLQML-UHFFFAOYSA-N
XLogP3.04
TPSA98.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.92
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(E)-N-[2-(2-methylphenyl)pyrazol-3-yl]-2-phenylethenesulfonamide
CID 95932062
2-chloro-5-methylsulfonyl-N-(2-pyrazol-1-ylphenyl)benzenesulfonamide
CID 55895336
(2S)-N,N-dimethyl-2-[[2-(2-methylphenyl)pyrazol-3-yl]sulfamoyl]propanamide
CID 100725773
4-chloro-N-[1-(2-methylphenyl)-3-thiophen-2-ylpyrazol-5-yl]benzenesulfonamide
CID 67174142
4-chloro-3-methylsulfonylbenzenesulfonyl chloride
CID 54596108
3,4-difluoro-N-[2-(6-methylpyridazin-3-yl)pyrazol-3-yl]benzenesulfonamide
CID 166225138
3,4-dichloro-N-(5-methyl-1-phenylpyrazol-3-yl)benzenesulfonamide
CID 3687695
4-tert-butyl-3-chloro-N-(5-methyl-2-quinolin-5-ylpyrazol-3-yl)benzenesulfonamide
CID 86694541
4-chloro-N-(2-chlorophenyl)-3-methylbenzenesulfonamide
CID 839413
N-(3-tert-butyl-1-methylpyrazol-5-yl)-3-chloro-4-methylbenzenesulfonamide
CID 3601933
2-ethoxy-N-[2-(2-methylphenyl)pyrazol-3-yl]propanamide
CID 56789802
N-(2-ethylpyrazol-3-yl)benzenesulfonamide
CID 3280271

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[2-(2-methylphenyl)pyrazol-3-yl]-3-methylsulfonylbenzenesulfonamide?
The IUPAC name of 4-chloro-N-[2-(2-methylphenyl)pyrazol-3-yl]-3-methylsulfonylbenzenesulfonamide (CID 122143423) is 4-chloro-N-[2-(2-methylphenyl)pyrazol-3-yl]-3-methylsulfonylbenzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[2-(2-methylphenyl)pyrazol-3-yl]-3-methylsulfonylbenzenesulfonamide?
The canonical SMILES for 4-chloro-N-[2-(2-methylphenyl)pyrazol-3-yl]-3-methylsulfonylbenzenesulfonamide is Cc1ccccc1-n1nccc1NS(=O)(=O)c1ccc(Cl)c(S(C)(=O)=O)c1.
What is the InChIKey of 4-chloro-N-[2-(2-methylphenyl)pyrazol-3-yl]-3-methylsulfonylbenzenesulfonamide?
The InChIKey is IDIDUPLEBVLQML-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN3O4S2/c1-12-5-3-4-6-15(12)21-17(9-10-19-21)20-27(24,25)13-7-8-14(18)16(11-13)26(2,22)23/h3-11,20H,1-2H3.
What are the key properties of 4-chloro-N-[2-(2-methylphenyl)pyrazol-3-yl]-3-methylsulfonylbenzenesulfonamide?
4-chloro-N-[2-(2-methylphenyl)pyrazol-3-yl]-3-methylsulfonylbenzenesulfonamide has a molecular weight of 425.92 g/mol, XLogP of 3.04, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[2-(2-methylphenyl)pyrazol-3-yl]-3-methylsulfonylbenzenesulfonamide is sourced from PubChem (CID 122143423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).