N-[1-[(3S)-1,1-dioxothiolan-3-yl]-3-(4-methylphenyl)pyrazol-5-yl]-4-fluorobenzenesulfonamide

C20H20FN3O4S2 — CID 42175140

IUPACN-[1-[(3S)-1,1-dioxothiolan-3-yl]-3-(4-methylphenyl)pyrazol-5-yl]-4-fluorobenzenesulfonamide
SMILESCc1ccc(-c2cc(NS(=O)(=O)c3ccc(F)cc3)n([C@H]3CCS(=O)(=O)C3)n2)cc1
InChIInChI=1S/C20H20FN3O4S2/c1-14-2-4-15(5-3-14)19-12-20(24(22-19)17-10-11-29(25,26)13-17)23-30(27,28)18-8-6-16(21)7-9-18/h2-9,12,17,23H,10-11,13H2,1H3/t17-/m0/s1
InChIKeyWRCAFQOJZRLYOV-KRWDZBQOSA-N
MW449.53 g/mol
LogP3.16
Rot. Bonds5

About N-[1-[(3S)-1,1-dioxothiolan-3-yl]-3-(4-methylphenyl)pyrazol-5-yl]-4-fluorobenzenesulfonamide

N-[1-[(3S)-1,1-dioxothiolan-3-yl]-3-(4-methylphenyl)pyrazol-5-yl]-4-fluorobenzenesulfonamide (PubChem CID 42175140) has the molecular formula C20H20FN3O4S2 and a molecular weight of 449.53 g/mol. Its IUPAC name is N-[1-[(3S)-1,1-dioxothiolan-3-yl]-3-(4-methylphenyl)pyrazol-5-yl]-4-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[1-[(3S)-1,1-dioxothiolan-3-yl]-3-(4-methylphenyl)pyrazol-5-yl]-4-fluorobenzenesulfonamide
PubChem CID42175140
Molecular FormulaC20H20FN3O4S2
Molecular Weight449.53 g/mol
Exact Mass449.09
IUPAC NameN-[1-[(3S)-1,1-dioxothiolan-3-yl]-3-(4-methylphenyl)pyrazol-5-yl]-4-fluorobenzenesulfonamide
SMILESCc1ccc(-c2cc(NS(=O)(=O)c3ccc(F)cc3)n([C@H]3CCS(=O)(=O)C3)n2)cc1
InChIInChI=1S/C20H20FN3O4S2/c1-14-2-4-15(5-3-14)19-12-20(24(22-19)17-10-11-29(25,26)13-17)23-30(27,28)18-8-6-16(21)7-9-18/h2-9,12,17,23H,10-11,13H2,1H3/t17-/m0/s1
InChIKeyWRCAFQOJZRLYOV-KRWDZBQOSA-N
XLogP3.16
TPSA98.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.53
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1-methyl-3-phenyl-1H-pyrazol-5-yl)benzenesulfonamide
CID 2815271
4-methyl-N-(1-methyl-3-phenyl-1H-pyrazol-5-yl)benzenesulfonamide
CID 2815267
N-(1-methyl-3-phenylpyrazol-5-yl)-4-(trifluoromethyl)benzenesulfonamide
CID 2815264
N-(1-(1,1-dioxidotetrahydrothiophen-3-yl)-3-methyl-1H-pyrazol-5-yl)-4-fluoro-2-methylbenzenesulfonamide
CID 44059151
1-(1,1-dioxidotetrahydro-3-thienyl)-3-(4-methylphenyl)-1H-pyrazol-5-amine
CID 43336853
N-(1-(1,1-dioxidotetrahydrothiophen-3-yl)-3-(p-tolyl)-1H-pyrazol-5-yl)-3,5-dimethyl-1H-pyrazole-4-sulfonamide
CID 44059136
N-(1-(1,1-dioxidotetrahydrothiophen-3-yl)-3-(4-fluorophenyl)-1H-pyrazol-5-yl)-4-methylbenzenesulfonamide
CID 44059111
N-(1-(1,1-dioxidotetrahydrothiophen-3-yl)-3-phenyl-1H-pyrazol-5-yl)-4-fluoro-2-methylbenzenesulfonamide
CID 44059131
N-[1-(1,1-dioxo-1lambda6-thiolan-3-yl)-3-(4-methylphenyl)-1H-pyrazol-5-yl]-4-fluorobenzene-1-sulfonamide
CID 44059135
N-{1-(4-fluorophenyl)-5-[4-(methylsulfonyl)phenyl]-3-pyrazolyl}methanesulfonamide
CID 19886265
4-fluoro-N-[1-(2-methylphenyl)-3-thiophen-2-ylpyrazol-5-yl]benzenesulfonamide
CID 67173559
2,6-difluoro-N-[1-(2-methylphenyl)-3-thiophen-2-ylpyrazol-5-yl]benzenesulfonamide
CID 67173824

Frequently Asked Questions

What is the IUPAC name of N-[1-[(3S)-1,1-dioxothiolan-3-yl]-3-(4-methylphenyl)pyrazol-5-yl]-4-fluorobenzenesulfonamide?
The IUPAC name of N-[1-[(3S)-1,1-dioxothiolan-3-yl]-3-(4-methylphenyl)pyrazol-5-yl]-4-fluorobenzenesulfonamide (CID 42175140) is N-[1-[(3S)-1,1-dioxothiolan-3-yl]-3-(4-methylphenyl)pyrazol-5-yl]-4-fluorobenzenesulfonamide.
What is the SMILES notation for N-[1-[(3S)-1,1-dioxothiolan-3-yl]-3-(4-methylphenyl)pyrazol-5-yl]-4-fluorobenzenesulfonamide?
The canonical SMILES for N-[1-[(3S)-1,1-dioxothiolan-3-yl]-3-(4-methylphenyl)pyrazol-5-yl]-4-fluorobenzenesulfonamide is Cc1ccc(-c2cc(NS(=O)(=O)c3ccc(F)cc3)n([C@H]3CCS(=O)(=O)C3)n2)cc1.
What is the InChIKey of N-[1-[(3S)-1,1-dioxothiolan-3-yl]-3-(4-methylphenyl)pyrazol-5-yl]-4-fluorobenzenesulfonamide?
The InChIKey is WRCAFQOJZRLYOV-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H20FN3O4S2/c1-14-2-4-15(5-3-14)19-12-20(24(22-19)17-10-11-29(25,26)13-17)23-30(27,28)18-8-6-16(21)7-9-18/h2-9,12,17,23H,10-11,13H2,1H3/t17-/m0/s1.
What are the key properties of N-[1-[(3S)-1,1-dioxothiolan-3-yl]-3-(4-methylphenyl)pyrazol-5-yl]-4-fluorobenzenesulfonamide?
N-[1-[(3S)-1,1-dioxothiolan-3-yl]-3-(4-methylphenyl)pyrazol-5-yl]-4-fluorobenzenesulfonamide has a molecular weight of 449.53 g/mol, XLogP of 3.16, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(3S)-1,1-dioxothiolan-3-yl]-3-(4-methylphenyl)pyrazol-5-yl]-4-fluorobenzenesulfonamide is sourced from PubChem (CID 42175140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).