4-[2-(benzenesulfonyl)ethyl]-N,5-bis(4-chlorophenyl)-3,4-dihydropyrazole-2-carboxamide

C24H21Cl2N3O3S — CID 54188089

IUPAC4-[2-(benzenesulfonyl)ethyl]-N,5-bis(4-chlorophenyl)-3,4-dihydropyrazole-2-carboxamide
SMILESO=C(Nc1ccc(Cl)cc1)N1CC(CCS(=O)(=O)c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIInChI=1S/C24H21Cl2N3O3S/c25-19-8-6-17(7-9-19)23-18(14-15-33(31,32)22-4-2-1-3-5-22)16-29(28-23)24(30)27-21-12-10-20(26)11-13-21/h1-13,18H,14-16H2,(H,27,30)
InChIKeyPGNNTALFMQEKIA-UHFFFAOYSA-N
MW502.42 g/mol
LogP5.73
Rot. Bonds6

About 4-[2-(benzenesulfonyl)ethyl]-N,5-bis(4-chlorophenyl)-3,4-dihydropyrazole-2-carboxamide

4-[2-(benzenesulfonyl)ethyl]-N,5-bis(4-chlorophenyl)-3,4-dihydropyrazole-2-carboxamide (PubChem CID 54188089) has the molecular formula C24H21Cl2N3O3S and a molecular weight of 502.42 g/mol. Its IUPAC name is 4-[2-(benzenesulfonyl)ethyl]-N,5-bis(4-chlorophenyl)-3,4-dihydropyrazole-2-carboxamide.

Molecular Properties

Compound Name4-[2-(benzenesulfonyl)ethyl]-N,5-bis(4-chlorophenyl)-3,4-dihydropyrazole-2-carboxamide
PubChem CID54188089
Molecular FormulaC24H21Cl2N3O3S
Molecular Weight502.42 g/mol
Exact Mass501.07
IUPAC Name4-[2-(benzenesulfonyl)ethyl]-N,5-bis(4-chlorophenyl)-3,4-dihydropyrazole-2-carboxamide
SMILESO=C(Nc1ccc(Cl)cc1)N1CC(CCS(=O)(=O)c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIInChI=1S/C24H21Cl2N3O3S/c25-19-8-6-17(7-9-19)23-18(14-15-33(31,32)22-4-2-1-3-5-22)16-29(28-23)24(30)27-21-12-10-20(26)11-13-21/h1-13,18H,14-16H2,(H,27,30)
InChIKeyPGNNTALFMQEKIA-UHFFFAOYSA-N
XLogP5.73
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.42
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(benzenesulfonyl)ethyl]-N,5-bis(4-chlorophenyl)-3,4-dihydropyrazole-2-carboxamide?
The IUPAC name of 4-[2-(benzenesulfonyl)ethyl]-N,5-bis(4-chlorophenyl)-3,4-dihydropyrazole-2-carboxamide (CID 54188089) is 4-[2-(benzenesulfonyl)ethyl]-N,5-bis(4-chlorophenyl)-3,4-dihydropyrazole-2-carboxamide.
What is the SMILES notation for 4-[2-(benzenesulfonyl)ethyl]-N,5-bis(4-chlorophenyl)-3,4-dihydropyrazole-2-carboxamide?
The canonical SMILES for 4-[2-(benzenesulfonyl)ethyl]-N,5-bis(4-chlorophenyl)-3,4-dihydropyrazole-2-carboxamide is O=C(Nc1ccc(Cl)cc1)N1CC(CCS(=O)(=O)c2ccccc2)C(c2ccc(Cl)cc2)=N1.
What is the InChIKey of 4-[2-(benzenesulfonyl)ethyl]-N,5-bis(4-chlorophenyl)-3,4-dihydropyrazole-2-carboxamide?
The InChIKey is PGNNTALFMQEKIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21Cl2N3O3S/c25-19-8-6-17(7-9-19)23-18(14-15-33(31,32)22-4-2-1-3-5-22)16-29(28-23)24(30)27-21-12-10-20(26)11-13-21/h1-13,18H,14-16H2,(H,27,30).
What are the key properties of 4-[2-(benzenesulfonyl)ethyl]-N,5-bis(4-chlorophenyl)-3,4-dihydropyrazole-2-carboxamide?
4-[2-(benzenesulfonyl)ethyl]-N,5-bis(4-chlorophenyl)-3,4-dihydropyrazole-2-carboxamide has a molecular weight of 502.42 g/mol, XLogP of 5.73, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(benzenesulfonyl)ethyl]-N,5-bis(4-chlorophenyl)-3,4-dihydropyrazole-2-carboxamide is sourced from PubChem (CID 54188089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).