N-[4-[(3S)-2-acetyl-3-(3-chloro-4-fluorophenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide

C18H17ClFN3O3S — CID 100663990

IUPACN-[4-[(3S)-2-acetyl-3-(3-chloro-4-fluorophenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
SMILESCC(=O)N1N=C(c2ccc(NS(C)(=O)=O)cc2)C[C@H]1c1ccc(F)c(Cl)c1
InChIInChI=1S/C18H17ClFN3O3S/c1-11(24)23-18(13-5-8-16(20)15(19)9-13)10-17(21-23)12-3-6-14(7-4-12)22-27(2,25)26/h3-9,18,22H,10H2,1-2H3/t18-/m0/s1
InChIKeyVSUKLVKOGNDEHO-SFHVURJKSA-N
MW409.87 g/mol
LogP3.55
Rot. Bonds4

About N-[4-[(3S)-2-acetyl-3-(3-chloro-4-fluorophenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide

N-[4-[(3S)-2-acetyl-3-(3-chloro-4-fluorophenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide (PubChem CID 100663990) has the molecular formula C18H17ClFN3O3S and a molecular weight of 409.87 g/mol. Its IUPAC name is N-[4-[(3S)-2-acetyl-3-(3-chloro-4-fluorophenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[(3S)-2-acetyl-3-(3-chloro-4-fluorophenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
PubChem CID100663990
Molecular FormulaC18H17ClFN3O3S
Molecular Weight409.87 g/mol
Exact Mass409.07
IUPAC NameN-[4-[(3S)-2-acetyl-3-(3-chloro-4-fluorophenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
SMILESCC(=O)N1N=C(c2ccc(NS(C)(=O)=O)cc2)C[C@H]1c1ccc(F)c(Cl)c1
InChIInChI=1S/C18H17ClFN3O3S/c1-11(24)23-18(13-5-8-16(20)15(19)9-13)10-17(21-23)12-3-6-14(7-4-12)22-27(2,25)26/h3-9,18,22H,10H2,1-2H3/t18-/m0/s1
InChIKeyVSUKLVKOGNDEHO-SFHVURJKSA-N
XLogP3.55
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.87
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-[(3R)-2-acetyl-3-(4-fluorophenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 7081063
N-[4-[(3S)-2-acetyl-3-quinoxalin-6-yl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 1093243
N-[3-[3-(3-chloro-4-fluorophenyl)-2-(thiophene-2-carbonyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 119040917
N-[4-[2-acetyl-3-(4-chlorophenyl)-3,4-dihydropyrazol-5-yl]phenyl]-2,5-dibromobenzenesulfonamide
CID 10770059
N-[4-[(3R)-2-butanoyl-3-(2-chloro-6-fluorophenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 41201620
N-[4-[(3S)-2-(cyclohexanecarbonyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 41049124
4-[(3R)-3-(2-chloro-6-fluorophenyl)-5-[4-(methanesulfonamido)phenyl]-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 92699781
N-[4-[3-(4-methylphenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 2981553
N-[4-[(3S)-2-(2,2-dimethylpropanoyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 8007212
1-[5-(4-chlorophenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone
CID 14741508
N-[3-[2-acetyl-3-(2-fluorophenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 4285425
N-[4-[2-acetyl-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide
CID 71060306

Frequently Asked Questions

What is the IUPAC name of N-[4-[(3S)-2-acetyl-3-(3-chloro-4-fluorophenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide?
The IUPAC name of N-[4-[(3S)-2-acetyl-3-(3-chloro-4-fluorophenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide (CID 100663990) is N-[4-[(3S)-2-acetyl-3-(3-chloro-4-fluorophenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[4-[(3S)-2-acetyl-3-(3-chloro-4-fluorophenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide?
The canonical SMILES for N-[4-[(3S)-2-acetyl-3-(3-chloro-4-fluorophenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide is CC(=O)N1N=C(c2ccc(NS(C)(=O)=O)cc2)C[C@H]1c1ccc(F)c(Cl)c1.
What is the InChIKey of N-[4-[(3S)-2-acetyl-3-(3-chloro-4-fluorophenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide?
The InChIKey is VSUKLVKOGNDEHO-SFHVURJKSA-N. The full InChI is InChI=1S/C18H17ClFN3O3S/c1-11(24)23-18(13-5-8-16(20)15(19)9-13)10-17(21-23)12-3-6-14(7-4-12)22-27(2,25)26/h3-9,18,22H,10H2,1-2H3/t18-/m0/s1.
What are the key properties of N-[4-[(3S)-2-acetyl-3-(3-chloro-4-fluorophenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide?
N-[4-[(3S)-2-acetyl-3-(3-chloro-4-fluorophenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide has a molecular weight of 409.87 g/mol, XLogP of 3.55, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3S)-2-acetyl-3-(3-chloro-4-fluorophenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 100663990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).