N-[4-[2-(4-chlorobenzoyl)-3-(furan-2-yl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide

C21H18ClN3O4S — CID 5082227

IUPACN-[4-[2-(4-chlorobenzoyl)-3-(furan-2-yl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc(C2=NN(C(=O)c3ccc(Cl)cc3)C(c3ccco3)C2)cc1
InChIInChI=1S/C21H18ClN3O4S/c1-30(27,28)24-17-10-6-14(7-11-17)18-13-19(20-3-2-12-29-20)25(23-18)21(26)15-4-8-16(22)9-5-15/h2-12,19,24H,13H2,1H3
InChIKeyCQCSYBMTVJTOHW-UHFFFAOYSA-N
MW443.91 g/mol
LogP4.30
Rot. Bonds5

About N-[4-[2-(4-chlorobenzoyl)-3-(furan-2-yl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide

N-[4-[2-(4-chlorobenzoyl)-3-(furan-2-yl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide (PubChem CID 5082227) has the molecular formula C21H18ClN3O4S and a molecular weight of 443.91 g/mol. Its IUPAC name is N-[4-[2-(4-chlorobenzoyl)-3-(furan-2-yl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[2-(4-chlorobenzoyl)-3-(furan-2-yl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
PubChem CID5082227
Molecular FormulaC21H18ClN3O4S
Molecular Weight443.91 g/mol
Exact Mass443.07
IUPAC NameN-[4-[2-(4-chlorobenzoyl)-3-(furan-2-yl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc(C2=NN(C(=O)c3ccc(Cl)cc3)C(c3ccco3)C2)cc1
InChIInChI=1S/C21H18ClN3O4S/c1-30(27,28)24-17-10-6-14(7-11-17)18-13-19(20-3-2-12-29-20)25(23-18)21(26)15-4-8-16(22)9-5-15/h2-12,19,24H,13H2,1H3
InChIKeyCQCSYBMTVJTOHW-UHFFFAOYSA-N
XLogP4.30
TPSA91.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.91
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(4-chlorobenzoyl)-3-(furan-2-yl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide?
The IUPAC name of N-[4-[2-(4-chlorobenzoyl)-3-(furan-2-yl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide (CID 5082227) is N-[4-[2-(4-chlorobenzoyl)-3-(furan-2-yl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[4-[2-(4-chlorobenzoyl)-3-(furan-2-yl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide?
The canonical SMILES for N-[4-[2-(4-chlorobenzoyl)-3-(furan-2-yl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide is CS(=O)(=O)Nc1ccc(C2=NN(C(=O)c3ccc(Cl)cc3)C(c3ccco3)C2)cc1.
What is the InChIKey of N-[4-[2-(4-chlorobenzoyl)-3-(furan-2-yl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide?
The InChIKey is CQCSYBMTVJTOHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN3O4S/c1-30(27,28)24-17-10-6-14(7-11-17)18-13-19(20-3-2-12-29-20)25(23-18)21(26)15-4-8-16(22)9-5-15/h2-12,19,24H,13H2,1H3.
What are the key properties of N-[4-[2-(4-chlorobenzoyl)-3-(furan-2-yl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide?
N-[4-[2-(4-chlorobenzoyl)-3-(furan-2-yl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide has a molecular weight of 443.91 g/mol, XLogP of 4.30, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(4-chlorobenzoyl)-3-(furan-2-yl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 5082227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).