N-[2-[(3S)-3-(3-chloro-4-fluorophenyl)-2-(thiophene-2-carbonyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide

C21H17ClFN3O3S2 — CID 124888060

IUPACN-[2-[(3S)-3-(3-chloro-4-fluorophenyl)-2-(thiophene-2-carbonyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccccc1C1=NN(C(=O)c2cccs2)[C@H](c2ccc(F)c(Cl)c2)C1
InChIInChI=1S/C21H17ClFN3O3S2/c1-31(28,29)25-17-6-3-2-5-14(17)18-12-19(13-8-9-16(23)15(22)11-13)26(24-18)21(27)20-7-4-10-30-20/h2-11,19,25H,12H2,1H3/t19-/m0/s1
InChIKeyVFTWZZDXAQMWAI-IBGZPJMESA-N
MW477.97 g/mol
LogP4.90
Rot. Bonds5

About N-[2-[(3S)-3-(3-chloro-4-fluorophenyl)-2-(thiophene-2-carbonyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide

N-[2-[(3S)-3-(3-chloro-4-fluorophenyl)-2-(thiophene-2-carbonyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide (PubChem CID 124888060) has the molecular formula C21H17ClFN3O3S2 and a molecular weight of 477.97 g/mol. Its IUPAC name is N-[2-[(3S)-3-(3-chloro-4-fluorophenyl)-2-(thiophene-2-carbonyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-[(3S)-3-(3-chloro-4-fluorophenyl)-2-(thiophene-2-carbonyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
PubChem CID124888060
Molecular FormulaC21H17ClFN3O3S2
Molecular Weight477.97 g/mol
Exact Mass477.04
IUPAC NameN-[2-[(3S)-3-(3-chloro-4-fluorophenyl)-2-(thiophene-2-carbonyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccccc1C1=NN(C(=O)c2cccs2)[C@H](c2ccc(F)c(Cl)c2)C1
InChIInChI=1S/C21H17ClFN3O3S2/c1-31(28,29)25-17-6-3-2-5-14(17)18-12-19(13-8-9-16(23)15(22)11-13)26(24-18)21(27)20-7-4-10-30-20/h2-11,19,25H,12H2,1H3/t19-/m0/s1
InChIKeyVFTWZZDXAQMWAI-IBGZPJMESA-N
XLogP4.90
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.97
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-[(3R)-3-(4-fluorophenyl)-2-(thiophene-2-carbonyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 41418321
N-[3-[3-(3-chloro-4-fluorophenyl)-2-(thiophene-2-carbonyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 119040917
N-[2-[3-(3-methylphenyl)-2-(thiophene-2-carbonyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 71946477
N-[2-[5-(2-methylphenyl)-2-(thiophene-2-carbonyl)-3,4-dihydropyrazol-3-yl]phenyl]methanesulfonamide
CID 119053202
N-[4-[3-(3-fluorophenyl)-2-(thiophene-2-carbonyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 3385373
N-[3-[3-(2-chloro-6-fluorophenyl)-2-(thiophene-2-carbonyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 2983096
N-[3-[(3R)-3-phenyl-2-(thiophene-2-carbonyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 41049226
N-[4-[(3S)-2-acetyl-3-(3-chloro-4-fluorophenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 100663990
N-[2-[3-(3-fluorophenyl)-2-(2-methylpropanoyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 75454338
N-[2-[(3R)-3-(3-fluorophenyl)-2-(2-methylpropanoyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 97352495
N-[3-[(3S)-3-(3-methoxyphenyl)-2-(thiophene-2-carbonyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 96543092
N-[2-[(3R)-3-(3-ethoxyphenyl)-2-(thiophene-3-carbonyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 99796366

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3S)-3-(3-chloro-4-fluorophenyl)-2-(thiophene-2-carbonyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide?
The IUPAC name of N-[2-[(3S)-3-(3-chloro-4-fluorophenyl)-2-(thiophene-2-carbonyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide (CID 124888060) is N-[2-[(3S)-3-(3-chloro-4-fluorophenyl)-2-(thiophene-2-carbonyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[2-[(3S)-3-(3-chloro-4-fluorophenyl)-2-(thiophene-2-carbonyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide?
The canonical SMILES for N-[2-[(3S)-3-(3-chloro-4-fluorophenyl)-2-(thiophene-2-carbonyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide is CS(=O)(=O)Nc1ccccc1C1=NN(C(=O)c2cccs2)[C@H](c2ccc(F)c(Cl)c2)C1.
What is the InChIKey of N-[2-[(3S)-3-(3-chloro-4-fluorophenyl)-2-(thiophene-2-carbonyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide?
The InChIKey is VFTWZZDXAQMWAI-IBGZPJMESA-N. The full InChI is InChI=1S/C21H17ClFN3O3S2/c1-31(28,29)25-17-6-3-2-5-14(17)18-12-19(13-8-9-16(23)15(22)11-13)26(24-18)21(27)20-7-4-10-30-20/h2-11,19,25H,12H2,1H3/t19-/m0/s1.
What are the key properties of N-[2-[(3S)-3-(3-chloro-4-fluorophenyl)-2-(thiophene-2-carbonyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide?
N-[2-[(3S)-3-(3-chloro-4-fluorophenyl)-2-(thiophene-2-carbonyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide has a molecular weight of 477.97 g/mol, XLogP of 4.90, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3S)-3-(3-chloro-4-fluorophenyl)-2-(thiophene-2-carbonyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 124888060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).