N-[4-[3-(2-methylphenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide

C21H25N3O3S — CID 3603028

IUPACN-[4-[3-(2-methylphenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide
SMILESCCC(=O)N1N=C(c2ccc(NS(=O)(=O)CC)cc2)CC1c1ccccc1C
InChIInChI=1S/C21H25N3O3S/c1-4-21(25)24-20(18-9-7-6-8-15(18)3)14-19(22-24)16-10-12-17(13-11-16)23-28(26,27)5-2/h6-13,20,23H,4-5,14H2,1-3H3
InChIKeySJZMLBMJCPXGMH-UHFFFAOYSA-N
MW399.52 g/mol
LogP3.84
Rot. Bonds6

About N-[4-[3-(2-methylphenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide

N-[4-[3-(2-methylphenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide (PubChem CID 3603028) has the molecular formula C21H25N3O3S and a molecular weight of 399.52 g/mol. Its IUPAC name is N-[4-[3-(2-methylphenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide.

Molecular Properties

Compound NameN-[4-[3-(2-methylphenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide
PubChem CID3603028
Molecular FormulaC21H25N3O3S
Molecular Weight399.52 g/mol
Exact Mass399.16
IUPAC NameN-[4-[3-(2-methylphenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide
SMILESCCC(=O)N1N=C(c2ccc(NS(=O)(=O)CC)cc2)CC1c1ccccc1C
InChIInChI=1S/C21H25N3O3S/c1-4-21(25)24-20(18-9-7-6-8-15(18)3)14-19(22-24)16-10-12-17(13-11-16)23-28(26,27)5-2/h6-13,20,23H,4-5,14H2,1-3H3
InChIKeySJZMLBMJCPXGMH-UHFFFAOYSA-N
XLogP3.84
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.52
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-[3-(2-methylphenyl)-2-(thiophene-2-carbonyl)-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide
CID 43834713
N-[4-[(3S)-3-(2-methylphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide
CID 7081233
1-[(3R)-3-(2-hydroxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]propan-1-one
CID 7172762
N-[4-[(3R)-3-(3-methoxyphenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide
CID 96543177
N-[4-[(3R)-2-benzoyl-3-phenyl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide
CID 1264721
N-[4-[2-(4-fluorophenyl)sulfonyl-3-(2-methylphenyl)-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide
CID 2984709
N-[4-[3-(4-methylphenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 2981553
N-[4-[(3S)-2-(4-methoxyphenyl)sulfonyl-3-(2-methylphenyl)-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide
CID 41043485
N-[4-[(3R)-2-benzoyl-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide
CID 41043898
N-[4-[3-(2-methoxyphenyl)-2-(thiophene-2-carbonyl)-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide
CID 4541031
5-[(3S)-5-[3-(methanesulfonamido)phenyl]-3-(2-methylphenyl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid
CID 51467176
N-[4-[(3S)-3-(2-fluorophenyl)-2-methylsulfonyl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide
CID 992109

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-(2-methylphenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide?
The IUPAC name of N-[4-[3-(2-methylphenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide (CID 3603028) is N-[4-[3-(2-methylphenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide.
What is the SMILES notation for N-[4-[3-(2-methylphenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide?
The canonical SMILES for N-[4-[3-(2-methylphenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide is CCC(=O)N1N=C(c2ccc(NS(=O)(=O)CC)cc2)CC1c1ccccc1C.
What is the InChIKey of N-[4-[3-(2-methylphenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide?
The InChIKey is SJZMLBMJCPXGMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3S/c1-4-21(25)24-20(18-9-7-6-8-15(18)3)14-19(22-24)16-10-12-17(13-11-16)23-28(26,27)5-2/h6-13,20,23H,4-5,14H2,1-3H3.
What are the key properties of N-[4-[3-(2-methylphenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide?
N-[4-[3-(2-methylphenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide has a molecular weight of 399.52 g/mol, XLogP of 3.84, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-(2-methylphenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide is sourced from PubChem (CID 3603028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).