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

C19H23N3O3S2 — CID 99801567

IUPACN-[4-[(3S)-2-(2,2-dimethylpropanoyl)-3-thiophen-3-yl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
SMILESCC(C)(C)C(=O)N1N=C(c2ccc(NS(C)(=O)=O)cc2)C[C@H]1c1ccsc1
InChIInChI=1S/C19H23N3O3S2/c1-19(2,3)18(23)22-17(14-9-10-26-12-14)11-16(20-22)13-5-7-15(8-6-13)21-27(4,24)25/h5-10,12,17,21H,11H2,1-4H3/t17-/m0/s1
InChIKeyRWMYHVGWKDLEQD-KRWDZBQOSA-N
MW405.55 g/mol
LogP3.84
Rot. Bonds4

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

N-[4-[(3S)-2-(2,2-dimethylpropanoyl)-3-thiophen-3-yl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide (PubChem CID 99801567) has the molecular formula C19H23N3O3S2 and a molecular weight of 405.55 g/mol. Its IUPAC name is N-[4-[(3S)-2-(2,2-dimethylpropanoyl)-3-thiophen-3-yl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[(3S)-2-(2,2-dimethylpropanoyl)-3-thiophen-3-yl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
PubChem CID99801567
Molecular FormulaC19H23N3O3S2
Molecular Weight405.55 g/mol
Exact Mass405.12
IUPAC NameN-[4-[(3S)-2-(2,2-dimethylpropanoyl)-3-thiophen-3-yl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
SMILESCC(C)(C)C(=O)N1N=C(c2ccc(NS(C)(=O)=O)cc2)C[C@H]1c1ccsc1
InChIInChI=1S/C19H23N3O3S2/c1-19(2,3)18(23)22-17(14-9-10-26-12-14)11-16(20-22)13-5-7-15(8-6-13)21-27(4,24)25/h5-10,12,17,21H,11H2,1-4H3/t17-/m0/s1
InChIKeyRWMYHVGWKDLEQD-KRWDZBQOSA-N
XLogP3.84
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.55
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-[(3S)-2-(2,2-dimethylpropanoyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 8007212
N-[4-[(3S)-2-acetyl-3-thiophen-3-yl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide
CID 99801608
N-[3-[(3S)-2-(2,2-dimethylpropanoyl)-3-phenyl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 7081203
N-[4-[(3R)-2-acetyl-3-(4-fluorophenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 7081063
N-[4-[3-(4-methylphenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 2981553
N-[4-[(3S)-2-acetyl-3-quinoxalin-6-yl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 1093243
N-[4-[(3R)-2-(furan-2-carbonyl)-3-thiophen-3-yl-3,4-dihydropyrazol-5-yl]phenyl]acetamide
CID 97100111
N-[4-[3-(3-fluorophenyl)-2-(thiophene-2-carbonyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 3385373
N-[4-[(3S)-2-(cyclohexanecarbonyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 41049124
N-[4-[(3S)-2-acetyl-3-(3-chloro-4-fluorophenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 100663990
1-[(3S)-3,5-di(thiophen-3-yl)-3,4-dihydropyrazol-2-yl]propan-1-one
CID 99801479
N-[4-[(3R)-3-(3,4-dimethoxyphenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 51609496

Frequently Asked Questions

What is the IUPAC name of N-[4-[(3S)-2-(2,2-dimethylpropanoyl)-3-thiophen-3-yl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide?
The IUPAC name of N-[4-[(3S)-2-(2,2-dimethylpropanoyl)-3-thiophen-3-yl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide (CID 99801567) is N-[4-[(3S)-2-(2,2-dimethylpropanoyl)-3-thiophen-3-yl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[4-[(3S)-2-(2,2-dimethylpropanoyl)-3-thiophen-3-yl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide?
The canonical SMILES for N-[4-[(3S)-2-(2,2-dimethylpropanoyl)-3-thiophen-3-yl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide is CC(C)(C)C(=O)N1N=C(c2ccc(NS(C)(=O)=O)cc2)C[C@H]1c1ccsc1.
What is the InChIKey of N-[4-[(3S)-2-(2,2-dimethylpropanoyl)-3-thiophen-3-yl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide?
The InChIKey is RWMYHVGWKDLEQD-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H23N3O3S2/c1-19(2,3)18(23)22-17(14-9-10-26-12-14)11-16(20-22)13-5-7-15(8-6-13)21-27(4,24)25/h5-10,12,17,21H,11H2,1-4H3/t17-/m0/s1.
What are the key properties of N-[4-[(3S)-2-(2,2-dimethylpropanoyl)-3-thiophen-3-yl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide?
N-[4-[(3S)-2-(2,2-dimethylpropanoyl)-3-thiophen-3-yl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide has a molecular weight of 405.55 g/mol, XLogP of 3.84, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3S)-2-(2,2-dimethylpropanoyl)-3-thiophen-3-yl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 99801567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).