N-[2-[(3S)-2-acetyl-3-(3-ethoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]benzenesulfonamide

C25H25N3O4S — CID 99796331

IUPACN-[2-[(3S)-2-acetyl-3-(3-ethoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]benzenesulfonamide
SMILESCCOc1cccc([C@@H]2CC(c3ccccc3NS(=O)(=O)c3ccccc3)=NN2C(C)=O)c1
InChIInChI=1S/C25H25N3O4S/c1-3-32-20-11-9-10-19(16-20)25-17-24(26-28(25)18(2)29)22-14-7-8-15-23(22)27-33(30,31)21-12-5-4-6-13-21/h4-16,25,27H,3,17H2,1-2H3/t25-/m0/s1
InChIKeyXYDGHYUXQLGLNS-VWLOTQADSA-N
MW463.56 g/mol
LogP4.58
Rot. Bonds7

About N-[2-[(3S)-2-acetyl-3-(3-ethoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]benzenesulfonamide

N-[2-[(3S)-2-acetyl-3-(3-ethoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]benzenesulfonamide (PubChem CID 99796331) has the molecular formula C25H25N3O4S and a molecular weight of 463.56 g/mol. Its IUPAC name is N-[2-[(3S)-2-acetyl-3-(3-ethoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[2-[(3S)-2-acetyl-3-(3-ethoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]benzenesulfonamide
PubChem CID99796331
Molecular FormulaC25H25N3O4S
Molecular Weight463.56 g/mol
Exact Mass463.16
IUPAC NameN-[2-[(3S)-2-acetyl-3-(3-ethoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]benzenesulfonamide
SMILESCCOc1cccc([C@@H]2CC(c3ccccc3NS(=O)(=O)c3ccccc3)=NN2C(C)=O)c1
InChIInChI=1S/C25H25N3O4S/c1-3-32-20-11-9-10-19(16-20)25-17-24(26-28(25)18(2)29)22-14-7-8-15-23(22)27-33(30,31)21-12-5-4-6-13-21/h4-16,25,27H,3,17H2,1-2H3/t25-/m0/s1
InChIKeyXYDGHYUXQLGLNS-VWLOTQADSA-N
XLogP4.58
TPSA88.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.56
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-[(3S)-2-acetyl-3-(3-methylphenyl)-3,4-dihydropyrazol-5-yl]phenyl]benzenesulfonamide
CID 97072188
N-[2-[2-acetyl-3-(3-fluorophenyl)-3,4-dihydropyrazol-5-yl]phenyl]benzenesulfonamide
CID 75510791
N-[4-[2-acetyl-3-(3-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]benzenesulfonamide
CID 15176593
N-[2-[(3R)-3-(3-ethoxyphenyl)-2-(thiophene-3-carbonyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 99796366
N-[2-[3-(3-ethoxyphenyl)-2-(thiophene-3-carbonyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 86807953
[(3S)-3-(3-ethoxyphenyl)-5-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]-(furan-2-yl)methanone
CID 136748592
4-[(3R)-5-[2-(benzenesulfonamido)phenyl]-3-(2-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 51701306
N-[2-[3-(3-methylphenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 71906254
N-[2-[3-(2-chloro-6-fluorophenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]phenyl]benzenesulfonamide
CID 56726270
1-(5-naphthalen-1-yl-3-phenyl-3,4-dihydropyrazol-2-yl)ethanone
CID 53317051
3-[(3R)-2-acetyl-3-(3-ethoxyphenyl)-3,4-dihydropyrazol-5-yl]-6-chloro-4-phenyl-1H-quinolin-2-one
CID 136718568
N-[3-[(3S)-2-(benzenesulfonyl)-3-(3-ethoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 99796410

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3S)-2-acetyl-3-(3-ethoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]benzenesulfonamide?
The IUPAC name of N-[2-[(3S)-2-acetyl-3-(3-ethoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]benzenesulfonamide (CID 99796331) is N-[2-[(3S)-2-acetyl-3-(3-ethoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]benzenesulfonamide.
What is the SMILES notation for N-[2-[(3S)-2-acetyl-3-(3-ethoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]benzenesulfonamide?
The canonical SMILES for N-[2-[(3S)-2-acetyl-3-(3-ethoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]benzenesulfonamide is CCOc1cccc([C@@H]2CC(c3ccccc3NS(=O)(=O)c3ccccc3)=NN2C(C)=O)c1.
What is the InChIKey of N-[2-[(3S)-2-acetyl-3-(3-ethoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]benzenesulfonamide?
The InChIKey is XYDGHYUXQLGLNS-VWLOTQADSA-N. The full InChI is InChI=1S/C25H25N3O4S/c1-3-32-20-11-9-10-19(16-20)25-17-24(26-28(25)18(2)29)22-14-7-8-15-23(22)27-33(30,31)21-12-5-4-6-13-21/h4-16,25,27H,3,17H2,1-2H3/t25-/m0/s1.
What are the key properties of N-[2-[(3S)-2-acetyl-3-(3-ethoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]benzenesulfonamide?
N-[2-[(3S)-2-acetyl-3-(3-ethoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]benzenesulfonamide has a molecular weight of 463.56 g/mol, XLogP of 4.58, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3S)-2-acetyl-3-(3-ethoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]benzenesulfonamide is sourced from PubChem (CID 99796331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).