N-[2-[(3S)-2-(4-fluorophenyl)sulfonyl-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide

C21H20FN3O4S3 — CID 95789401

IUPACN-[2-[(3S)-2-(4-fluorophenyl)sulfonyl-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1ccccc1C1=NN(S(=O)(=O)c2ccc(F)cc2)[C@H](c2cccs2)C1
InChIInChI=1S/C21H20FN3O4S3/c1-2-31(26,27)24-18-7-4-3-6-17(18)19-14-20(21-8-5-13-30-21)25(23-19)32(28,29)16-11-9-15(22)10-12-16/h3-13,20,24H,2,14H2,1H3/t20-/m0/s1
InChIKeyRVTPMNCYVIYWSA-FQEVSTJZSA-N
MW493.61 g/mol
LogP4.19
Rot. Bonds7

About N-[2-[(3S)-2-(4-fluorophenyl)sulfonyl-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide

N-[2-[(3S)-2-(4-fluorophenyl)sulfonyl-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide (PubChem CID 95789401) has the molecular formula C21H20FN3O4S3 and a molecular weight of 493.61 g/mol. Its IUPAC name is N-[2-[(3S)-2-(4-fluorophenyl)sulfonyl-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide.

Molecular Properties

Compound NameN-[2-[(3S)-2-(4-fluorophenyl)sulfonyl-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide
PubChem CID95789401
Molecular FormulaC21H20FN3O4S3
Molecular Weight493.61 g/mol
Exact Mass493.06
IUPAC NameN-[2-[(3S)-2-(4-fluorophenyl)sulfonyl-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1ccccc1C1=NN(S(=O)(=O)c2ccc(F)cc2)[C@H](c2cccs2)C1
InChIInChI=1S/C21H20FN3O4S3/c1-2-31(26,27)24-18-7-4-3-6-17(18)19-14-20(21-8-5-13-30-21)25(23-19)32(28,29)16-11-9-15(22)10-12-16/h3-13,20,24H,2,14H2,1H3/t20-/m0/s1
InChIKeyRVTPMNCYVIYWSA-FQEVSTJZSA-N
XLogP4.19
TPSA95.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.61
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-[(3S)-2-(4-methoxyphenyl)sulfonyl-3-phenyl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide
CID 95789413
N-[3-[2-(4-fluorophenyl)sulfonyl-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 4569416
N-[2-[(3R)-2-(4-chlorophenyl)sulfonyl-3-(furan-2-yl)-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide
CID 95789416
N-[2-[(3S)-3-(2-fluorophenyl)-2-methylsulfonyl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide
CID 95789508
N-[4-[3-(4-fluorophenyl)-2-(4-fluorophenyl)sulfonyl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide
CID 5068618
N-[3-[(3S)-3-(4-fluorophenyl)-2-(4-fluorophenyl)sulfonyl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide
CID 41043621
N-[2-[(3R)-3-(4-fluorophenyl)-2-(3-fluorophenyl)sulfonyl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 100654791
N-[4-[2-(4-fluorophenyl)sulfonyl-3-(2-methylphenyl)-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide
CID 2984709
N-[3-[2-(3-chlorophenyl)sulfonyl-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide
CID 91653519
N-[3-[(3S)-2-(3-chlorophenyl)sulfonyl-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide
CID 99801364
5-(2-methylphenyl)-2-methylsulfonyl-3-thiophen-2-yl-3,4-dihydropyrazole
CID 119038816
N-[4-[2-(benzenesulfonyl)-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl]phenyl]acetamide
CID 42956565

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3S)-2-(4-fluorophenyl)sulfonyl-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide?
The IUPAC name of N-[2-[(3S)-2-(4-fluorophenyl)sulfonyl-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide (CID 95789401) is N-[2-[(3S)-2-(4-fluorophenyl)sulfonyl-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide.
What is the SMILES notation for N-[2-[(3S)-2-(4-fluorophenyl)sulfonyl-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide?
The canonical SMILES for N-[2-[(3S)-2-(4-fluorophenyl)sulfonyl-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide is CCS(=O)(=O)Nc1ccccc1C1=NN(S(=O)(=O)c2ccc(F)cc2)[C@H](c2cccs2)C1.
What is the InChIKey of N-[2-[(3S)-2-(4-fluorophenyl)sulfonyl-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide?
The InChIKey is RVTPMNCYVIYWSA-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H20FN3O4S3/c1-2-31(26,27)24-18-7-4-3-6-17(18)19-14-20(21-8-5-13-30-21)25(23-19)32(28,29)16-11-9-15(22)10-12-16/h3-13,20,24H,2,14H2,1H3/t20-/m0/s1.
What are the key properties of N-[2-[(3S)-2-(4-fluorophenyl)sulfonyl-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide?
N-[2-[(3S)-2-(4-fluorophenyl)sulfonyl-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide has a molecular weight of 493.61 g/mol, XLogP of 4.19, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3S)-2-(4-fluorophenyl)sulfonyl-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide is sourced from PubChem (CID 95789401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).