1-[(3S)-1,1-dioxothiolan-3-yl]-N-(3-fluorophenyl)-3,5-dimethylpyrazole-4-sulfonamide

C15H18FN3O4S2 — CID 29269523

IUPAC1-[(3S)-1,1-dioxothiolan-3-yl]-N-(3-fluorophenyl)-3,5-dimethylpyrazole-4-sulfonamide
SMILESCc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1S(=O)(=O)Nc1cccc(F)c1
InChIInChI=1S/C15H18FN3O4S2/c1-10-15(25(22,23)18-13-5-3-4-12(16)8-13)11(2)19(17-10)14-6-7-24(20,21)9-14/h3-5,8,14,18H,6-7,9H2,1-2H3/t14-/m0/s1
InChIKeyRCVIGOYVLAOWMR-AWEZNQCLSA-N
MW387.46 g/mol
LogP1.80
Rot. Bonds4

About 1-[(3S)-1,1-dioxothiolan-3-yl]-N-(3-fluorophenyl)-3,5-dimethylpyrazole-4-sulfonamide

1-[(3S)-1,1-dioxothiolan-3-yl]-N-(3-fluorophenyl)-3,5-dimethylpyrazole-4-sulfonamide (PubChem CID 29269523) has the molecular formula C15H18FN3O4S2 and a molecular weight of 387.46 g/mol. Its IUPAC name is 1-[(3S)-1,1-dioxothiolan-3-yl]-N-(3-fluorophenyl)-3,5-dimethylpyrazole-4-sulfonamide.

Molecular Properties

Compound Name1-[(3S)-1,1-dioxothiolan-3-yl]-N-(3-fluorophenyl)-3,5-dimethylpyrazole-4-sulfonamide
PubChem CID29269523
Molecular FormulaC15H18FN3O4S2
Molecular Weight387.46 g/mol
Exact Mass387.07
IUPAC Name1-[(3S)-1,1-dioxothiolan-3-yl]-N-(3-fluorophenyl)-3,5-dimethylpyrazole-4-sulfonamide
SMILESCc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1S(=O)(=O)Nc1cccc(F)c1
InChIInChI=1S/C15H18FN3O4S2/c1-10-15(25(22,23)18-13-5-3-4-12(16)8-13)11(2)19(17-10)14-6-7-24(20,21)9-14/h3-5,8,14,18H,6-7,9H2,1-2H3/t14-/m0/s1
InChIKeyRCVIGOYVLAOWMR-AWEZNQCLSA-N
XLogP1.80
TPSA98.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.46
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-1,1-dioxothiolan-3-yl]-N-(3-fluorophenyl)-3,5-dimethylpyrazole-4-sulfonamide?
The IUPAC name of 1-[(3S)-1,1-dioxothiolan-3-yl]-N-(3-fluorophenyl)-3,5-dimethylpyrazole-4-sulfonamide (CID 29269523) is 1-[(3S)-1,1-dioxothiolan-3-yl]-N-(3-fluorophenyl)-3,5-dimethylpyrazole-4-sulfonamide.
What is the SMILES notation for 1-[(3S)-1,1-dioxothiolan-3-yl]-N-(3-fluorophenyl)-3,5-dimethylpyrazole-4-sulfonamide?
The canonical SMILES for 1-[(3S)-1,1-dioxothiolan-3-yl]-N-(3-fluorophenyl)-3,5-dimethylpyrazole-4-sulfonamide is Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1S(=O)(=O)Nc1cccc(F)c1.
What is the InChIKey of 1-[(3S)-1,1-dioxothiolan-3-yl]-N-(3-fluorophenyl)-3,5-dimethylpyrazole-4-sulfonamide?
The InChIKey is RCVIGOYVLAOWMR-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H18FN3O4S2/c1-10-15(25(22,23)18-13-5-3-4-12(16)8-13)11(2)19(17-10)14-6-7-24(20,21)9-14/h3-5,8,14,18H,6-7,9H2,1-2H3/t14-/m0/s1.
What are the key properties of 1-[(3S)-1,1-dioxothiolan-3-yl]-N-(3-fluorophenyl)-3,5-dimethylpyrazole-4-sulfonamide?
1-[(3S)-1,1-dioxothiolan-3-yl]-N-(3-fluorophenyl)-3,5-dimethylpyrazole-4-sulfonamide has a molecular weight of 387.46 g/mol, XLogP of 1.80, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-1,1-dioxothiolan-3-yl]-N-(3-fluorophenyl)-3,5-dimethylpyrazole-4-sulfonamide is sourced from PubChem (CID 29269523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).