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

C21H25N3O3S — CID 7081203

IUPACN-[3-[(3S)-2-(2,2-dimethylpropanoyl)-3-phenyl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
SMILESCC(C)(C)C(=O)N1N=C(c2cccc(NS(C)(=O)=O)c2)C[C@H]1c1ccccc1
InChIInChI=1S/C21H25N3O3S/c1-21(2,3)20(25)24-19(15-9-6-5-7-10-15)14-18(22-24)16-11-8-12-17(13-16)23-28(4,26)27/h5-13,19,23H,14H2,1-4H3/t19-/m0/s1
InChIKeyUQBTXKSIDKBBIJ-IBGZPJMESA-N
MW399.52 g/mol
LogP3.78
Rot. Bonds4

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

N-[3-[(3S)-2-(2,2-dimethylpropanoyl)-3-phenyl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide (PubChem CID 7081203) has the molecular formula C21H25N3O3S and a molecular weight of 399.52 g/mol. Its IUPAC name is N-[3-[(3S)-2-(2,2-dimethylpropanoyl)-3-phenyl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[(3S)-2-(2,2-dimethylpropanoyl)-3-phenyl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
PubChem CID7081203
Molecular FormulaC21H25N3O3S
Molecular Weight399.52 g/mol
Exact Mass399.16
IUPAC NameN-[3-[(3S)-2-(2,2-dimethylpropanoyl)-3-phenyl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
SMILESCC(C)(C)C(=O)N1N=C(c2cccc(NS(C)(=O)=O)c2)C[C@H]1c1ccccc1
InChIInChI=1S/C21H25N3O3S/c1-21(2,3)20(25)24-19(15-9-6-5-7-10-15)14-18(22-24)16-11-8-12-17(13-16)23-28(4,26)27/h5-13,19,23H,14H2,1-4H3/t19-/m0/s1
InChIKeyUQBTXKSIDKBBIJ-IBGZPJMESA-N
XLogP3.78
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.52
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-[(3S)-2-(2-methylpropanoyl)-3-phenyl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 7081200
N-[3-[(3R)-3-phenyl-2-(thiophene-2-carbonyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 41049226
N-[3-[2-(2-morpholin-4-ylacetyl)-3-phenyl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 42956572
N-[4-[(3S)-2-(2,2-dimethylpropanoyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 8007212
N-[3-[(3R)-3-(4-fluorophenyl)-2-(2-methylpropanoyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 7081138
4-[(3R)-3-(4-fluorophenyl)-5-[3-(methanesulfonamido)phenyl]-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 41029695
N-[3-[(3R)-3-(3-fluorophenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 7081182
N-[3-[(3S)-3-(3-fluorophenyl)-2-(2-methylpropanoyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 7081179
4-[(3S)-3-[4-(dimethylamino)phenyl]-5-[3-(methanesulfonamido)phenyl]-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 41043910
N-[3-[(3R)-2-(2-methoxyacetyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 7081150
N-[3-[2-acetyl-3-(2-fluorophenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 4285425
N-[4-[(3S)-2-(2,2-dimethylpropanoyl)-3-thiophen-3-yl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 99801567

Frequently Asked Questions

What is the IUPAC name of N-[3-[(3S)-2-(2,2-dimethylpropanoyl)-3-phenyl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide?
The IUPAC name of N-[3-[(3S)-2-(2,2-dimethylpropanoyl)-3-phenyl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide (CID 7081203) is N-[3-[(3S)-2-(2,2-dimethylpropanoyl)-3-phenyl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[3-[(3S)-2-(2,2-dimethylpropanoyl)-3-phenyl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide?
The canonical SMILES for N-[3-[(3S)-2-(2,2-dimethylpropanoyl)-3-phenyl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide is CC(C)(C)C(=O)N1N=C(c2cccc(NS(C)(=O)=O)c2)C[C@H]1c1ccccc1.
What is the InChIKey of N-[3-[(3S)-2-(2,2-dimethylpropanoyl)-3-phenyl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide?
The InChIKey is UQBTXKSIDKBBIJ-IBGZPJMESA-N. The full InChI is InChI=1S/C21H25N3O3S/c1-21(2,3)20(25)24-19(15-9-6-5-7-10-15)14-18(22-24)16-11-8-12-17(13-16)23-28(4,26)27/h5-13,19,23H,14H2,1-4H3/t19-/m0/s1.
What are the key properties of N-[3-[(3S)-2-(2,2-dimethylpropanoyl)-3-phenyl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide?
N-[3-[(3S)-2-(2,2-dimethylpropanoyl)-3-phenyl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide has a molecular weight of 399.52 g/mol, XLogP of 3.78, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(3S)-2-(2,2-dimethylpropanoyl)-3-phenyl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 7081203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).