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

C24H23N3O4S — CID 42150327

IUPACN-[3-[(3S)-2-benzoyl-3-(2-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
SMILESCOc1ccccc1[C@@H]1CC(c2cccc(NS(C)(=O)=O)c2)=NN1C(=O)c1ccccc1
InChIInChI=1S/C24H23N3O4S/c1-31-23-14-7-6-13-20(23)22-16-21(18-11-8-12-19(15-18)26-32(2,29)30)25-27(22)24(28)17-9-4-3-5-10-17/h3-15,22,26H,16H2,1-2H3/t22-/m0/s1
InChIKeySHAYLABBYAXMQP-QFIPXVFZSA-N
MW449.53 g/mol
LogP4.06
Rot. Bonds6

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

N-[3-[(3S)-2-benzoyl-3-(2-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide (PubChem CID 42150327) has the molecular formula C24H23N3O4S and a molecular weight of 449.53 g/mol. Its IUPAC name is N-[3-[(3S)-2-benzoyl-3-(2-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[(3S)-2-benzoyl-3-(2-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
PubChem CID42150327
Molecular FormulaC24H23N3O4S
Molecular Weight449.53 g/mol
Exact Mass449.14
IUPAC NameN-[3-[(3S)-2-benzoyl-3-(2-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
SMILESCOc1ccccc1[C@@H]1CC(c2cccc(NS(C)(=O)=O)c2)=NN1C(=O)c1ccccc1
InChIInChI=1S/C24H23N3O4S/c1-31-23-14-7-6-13-20(23)22-16-21(18-11-8-12-19(15-18)26-32(2,29)30)25-27(22)24(28)17-9-4-3-5-10-17/h3-15,22,26H,16H2,1-2H3/t22-/m0/s1
InChIKeySHAYLABBYAXMQP-QFIPXVFZSA-N
XLogP4.06
TPSA88.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.53
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-[(3R)-2-benzoyl-3-(2-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 42150328
N-[3-[2-benzoyl-3-(2,3-dimethoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 12005788
N-[3-[(3R)-2-benzoyl-3-(2,3-dimethoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 40785518
N-[3-[2-acetyl-3-(2,3-dimethoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 3157399
N-[3-[(3S)-2-benzoyl-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 40942906
N-[3-[(3R)-3-(2,3-dimethoxyphenyl)-2-(thiophene-2-carbonyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 41043958
N-[3-[(3S)-3-(2-ethoxyphenyl)-2-(thiophene-2-carbonyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 41043951
N-[3-[(3S)-2-(2-chlorobenzoyl)-3-(2-hydroxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 40785519
N-[3-[2-butanoyl-3-(2,4-dimethoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 71847898
N-[3-[2-acetyl-3-(2-fluorophenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 4285425
N-[3-[2-butanoyl-3-(2,5-dimethoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 16604839
N-[3-[(3R)-2-butanoyl-3-(2,5-dimethoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 40821110

Frequently Asked Questions

What is the IUPAC name of N-[3-[(3S)-2-benzoyl-3-(2-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide?
The IUPAC name of N-[3-[(3S)-2-benzoyl-3-(2-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide (CID 42150327) is N-[3-[(3S)-2-benzoyl-3-(2-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[3-[(3S)-2-benzoyl-3-(2-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide?
The canonical SMILES for N-[3-[(3S)-2-benzoyl-3-(2-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide is COc1ccccc1[C@@H]1CC(c2cccc(NS(C)(=O)=O)c2)=NN1C(=O)c1ccccc1.
What is the InChIKey of N-[3-[(3S)-2-benzoyl-3-(2-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide?
The InChIKey is SHAYLABBYAXMQP-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H23N3O4S/c1-31-23-14-7-6-13-20(23)22-16-21(18-11-8-12-19(15-18)26-32(2,29)30)25-27(22)24(28)17-9-4-3-5-10-17/h3-15,22,26H,16H2,1-2H3/t22-/m0/s1.
What are the key properties of N-[3-[(3S)-2-benzoyl-3-(2-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide?
N-[3-[(3S)-2-benzoyl-3-(2-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide has a molecular weight of 449.53 g/mol, XLogP of 4.06, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(3S)-2-benzoyl-3-(2-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 42150327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).