N-[4-[3-[(2-chloro-6-fluorophenyl)methyl]-2-(furan-2-carbonyl)-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide

C23H21ClFN3O4S — CID 71079260

IUPACN-[4-[3-[(2-chloro-6-fluorophenyl)methyl]-2-(furan-2-carbonyl)-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1ccc(C2=NN(C(=O)c3ccco3)C(Cc3c(F)cccc3Cl)C2)cc1
InChIInChI=1S/C23H21ClFN3O4S/c1-2-33(30,31)27-16-10-8-15(9-11-16)21-14-17(13-18-19(24)5-3-6-20(18)25)28(26-21)23(29)22-7-4-12-32-22/h3-12,17,27H,2,13-14H2,1H3
InChIKeyCHXRRKMNQQXANS-UHFFFAOYSA-N
MW489.96 g/mol
LogP4.70
Rot. Bonds7

About N-[4-[3-[(2-chloro-6-fluorophenyl)methyl]-2-(furan-2-carbonyl)-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide

N-[4-[3-[(2-chloro-6-fluorophenyl)methyl]-2-(furan-2-carbonyl)-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide (PubChem CID 71079260) has the molecular formula C23H21ClFN3O4S and a molecular weight of 489.96 g/mol. Its IUPAC name is N-[4-[3-[(2-chloro-6-fluorophenyl)methyl]-2-(furan-2-carbonyl)-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide.

Molecular Properties

Compound NameN-[4-[3-[(2-chloro-6-fluorophenyl)methyl]-2-(furan-2-carbonyl)-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide
PubChem CID71079260
Molecular FormulaC23H21ClFN3O4S
Molecular Weight489.96 g/mol
Exact Mass489.09
IUPAC NameN-[4-[3-[(2-chloro-6-fluorophenyl)methyl]-2-(furan-2-carbonyl)-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1ccc(C2=NN(C(=O)c3ccco3)C(Cc3c(F)cccc3Cl)C2)cc1
InChIInChI=1S/C23H21ClFN3O4S/c1-2-33(30,31)27-16-10-8-15(9-11-16)21-14-17(13-18-19(24)5-3-6-20(18)25)28(26-21)23(29)22-7-4-12-32-22/h3-12,17,27H,2,13-14H2,1H3
InChIKeyCHXRRKMNQQXANS-UHFFFAOYSA-N
XLogP4.70
TPSA91.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.96
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-[2-(furan-2-carbonyl)-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide
CID 18553560
N-[4-[(3R)-2-(furan-2-carbonyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide
CID 27280825
N-[4-[(3R)-3-(furan-2-yl)-2-(thiophene-2-carbonyl)-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide
CID 1244779
N-[4-[(3R)-2-butanoyl-3-(2-chloro-6-fluorophenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 41201620
N-[4-[(3R)-2-acetyl-3-(furan-2-yl)-3,4-dihydropyrazol-5-yl]phenyl]-4-chlorobenzenesulfonamide
CID 41168401
4-[(3R)-3-(2-chloro-6-fluorophenyl)-5-[4-(methanesulfonamido)phenyl]-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 92699781
N-[4-[(3S)-2-(3-fluorobenzoyl)-3-(furan-2-yl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 51467165
N-[4-[(3S)-3-(2-fluorophenyl)-2-methylsulfonyl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide
CID 992109
N-[3-[2-(furan-2-carbonyl)-3-(furan-2-yl)-3,4-dihydropyrazol-5-yl]phenyl]acetamide
CID 16590143
N-[4-[2-(2-ethylbutanoyl)-3-(furan-2-yl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 20851872
N-[3-[(3S)-2-(2-chlorobenzoyl)-3-phenyl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide
CID 41094721
N-[2-[(3S)-5-(4-ethoxyphenyl)-2-(furan-2-carbonyl)-3,4-dihydropyrazol-3-yl]phenyl]methanesulfonamide
CID 124847686

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-[(2-chloro-6-fluorophenyl)methyl]-2-(furan-2-carbonyl)-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide?
The IUPAC name of N-[4-[3-[(2-chloro-6-fluorophenyl)methyl]-2-(furan-2-carbonyl)-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide (CID 71079260) is N-[4-[3-[(2-chloro-6-fluorophenyl)methyl]-2-(furan-2-carbonyl)-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide.
What is the SMILES notation for N-[4-[3-[(2-chloro-6-fluorophenyl)methyl]-2-(furan-2-carbonyl)-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide?
The canonical SMILES for N-[4-[3-[(2-chloro-6-fluorophenyl)methyl]-2-(furan-2-carbonyl)-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide is CCS(=O)(=O)Nc1ccc(C2=NN(C(=O)c3ccco3)C(Cc3c(F)cccc3Cl)C2)cc1.
What is the InChIKey of N-[4-[3-[(2-chloro-6-fluorophenyl)methyl]-2-(furan-2-carbonyl)-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide?
The InChIKey is CHXRRKMNQQXANS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClFN3O4S/c1-2-33(30,31)27-16-10-8-15(9-11-16)21-14-17(13-18-19(24)5-3-6-20(18)25)28(26-21)23(29)22-7-4-12-32-22/h3-12,17,27H,2,13-14H2,1H3.
What are the key properties of N-[4-[3-[(2-chloro-6-fluorophenyl)methyl]-2-(furan-2-carbonyl)-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide?
N-[4-[3-[(2-chloro-6-fluorophenyl)methyl]-2-(furan-2-carbonyl)-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide has a molecular weight of 489.96 g/mol, XLogP of 4.70, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-[(2-chloro-6-fluorophenyl)methyl]-2-(furan-2-carbonyl)-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide is sourced from PubChem (CID 71079260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).