N-[4-[(3S)-2-(2,2-dimethylpropanoyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide

C22H27N3O3S — CID 8007212

IUPACN-[4-[(3S)-2-(2,2-dimethylpropanoyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
SMILESCc1ccc([C@@H]2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)C(C)(C)C)cc1
InChIInChI=1S/C22H27N3O3S/c1-15-6-8-17(9-7-15)20-14-19(23-25(20)21(26)22(2,3)4)16-10-12-18(13-11-16)24-29(5,27)28/h6-13,20,24H,14H2,1-5H3/t20-/m0/s1
InChIKeyPDHDNXIPLJPDKP-FQEVSTJZSA-N
MW413.54 g/mol
LogP4.09
Rot. Bonds4

About N-[4-[(3S)-2-(2,2-dimethylpropanoyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide

N-[4-[(3S)-2-(2,2-dimethylpropanoyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide (PubChem CID 8007212) has the molecular formula C22H27N3O3S and a molecular weight of 413.54 g/mol. Its IUPAC name is N-[4-[(3S)-2-(2,2-dimethylpropanoyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[(3S)-2-(2,2-dimethylpropanoyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
PubChem CID8007212
Molecular FormulaC22H27N3O3S
Molecular Weight413.54 g/mol
Exact Mass413.18
IUPAC NameN-[4-[(3S)-2-(2,2-dimethylpropanoyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
SMILESCc1ccc([C@@H]2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)C(C)(C)C)cc1
InChIInChI=1S/C22H27N3O3S/c1-15-6-8-17(9-7-15)20-14-19(23-25(20)21(26)22(2,3)4)16-10-12-18(13-11-16)24-29(5,27)28/h6-13,20,24H,14H2,1-5H3/t20-/m0/s1
InChIKeyPDHDNXIPLJPDKP-FQEVSTJZSA-N
XLogP4.09
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.54
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-[(3S)-2-(2,2-dimethylpropanoyl)-3-thiophen-3-yl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 99801567
N-[4-[3-(4-methylphenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 2981553
N-[3-[(3S)-2-(2,2-dimethylpropanoyl)-3-phenyl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 7081203
N-[4-[(3R)-3-(4-methylphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 7081210
N-[4-[(3R)-2-acetyl-3-(4-fluorophenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 7081063
N-[4-[(3S)-2-(cyclohexanecarbonyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 41049124
N-[4-[(3S)-2-acetyl-3-quinoxalin-6-yl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 1093243
N-[4-[(3S)-2-acetyl-3-(3-chloro-4-fluorophenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 100663990
N-[4-[(3R)-3-(3,4-dimethoxyphenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 51609496
N-[4-[(3S)-3-(4-methoxyphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 41049263
N-[4-[2-acetyl-5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-3-yl]phenyl]-4-methylbenzenesulfonamide
CID 71462131
N-[2-[2-acetyl-5-(4-methylphenyl)-3,4-dihydropyrazol-3-yl]phenyl]methanesulfonamide
CID 119053191

Frequently Asked Questions

What is the IUPAC name of N-[4-[(3S)-2-(2,2-dimethylpropanoyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide?
The IUPAC name of N-[4-[(3S)-2-(2,2-dimethylpropanoyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide (CID 8007212) is N-[4-[(3S)-2-(2,2-dimethylpropanoyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[4-[(3S)-2-(2,2-dimethylpropanoyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide?
The canonical SMILES for N-[4-[(3S)-2-(2,2-dimethylpropanoyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide is Cc1ccc([C@@H]2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)C(C)(C)C)cc1.
What is the InChIKey of N-[4-[(3S)-2-(2,2-dimethylpropanoyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide?
The InChIKey is PDHDNXIPLJPDKP-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H27N3O3S/c1-15-6-8-17(9-7-15)20-14-19(23-25(20)21(26)22(2,3)4)16-10-12-18(13-11-16)24-29(5,27)28/h6-13,20,24H,14H2,1-5H3/t20-/m0/s1.
What are the key properties of N-[4-[(3S)-2-(2,2-dimethylpropanoyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide?
N-[4-[(3S)-2-(2,2-dimethylpropanoyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide has a molecular weight of 413.54 g/mol, XLogP of 4.09, 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-(2,2-dimethylpropanoyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 8007212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).