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

C15H17ClFN3O4S2 — CID 42477986

IUPACN-(3-chloro-4-fluorophenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazole-4-sulfonamide
SMILESCc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1S(=O)(=O)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C15H17ClFN3O4S2/c1-9-15(10(2)20(18-9)12-5-6-25(21,22)8-12)26(23,24)19-11-3-4-14(17)13(16)7-11/h3-4,7,12,19H,5-6,8H2,1-2H3/t12-/m0/s1
InChIKeyUZAQDCANXYVYAH-LBPRGKRZSA-N
MW421.90 g/mol
LogP2.45
Rot. Bonds4

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

N-(3-chloro-4-fluorophenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazole-4-sulfonamide (PubChem CID 42477986) has the molecular formula C15H17ClFN3O4S2 and a molecular weight of 421.90 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazole-4-sulfonamide.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazole-4-sulfonamide
PubChem CID42477986
Molecular FormulaC15H17ClFN3O4S2
Molecular Weight421.90 g/mol
Exact Mass421.03
IUPAC NameN-(3-chloro-4-fluorophenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazole-4-sulfonamide
SMILESCc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1S(=O)(=O)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C15H17ClFN3O4S2/c1-9-15(10(2)20(18-9)12-5-6-25(21,22)8-12)26(23,24)19-11-3-4-14(17)13(16)7-11/h3-4,7,12,19H,5-6,8H2,1-2H3/t12-/m0/s1
InChIKeyUZAQDCANXYVYAH-LBPRGKRZSA-N
XLogP2.45
TPSA98.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.90
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazole-4-sulfonamide?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazole-4-sulfonamide (CID 42477986) is N-(3-chloro-4-fluorophenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazole-4-sulfonamide.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazole-4-sulfonamide?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazole-4-sulfonamide is Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1S(=O)(=O)Nc1ccc(F)c(Cl)c1.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazole-4-sulfonamide?
The InChIKey is UZAQDCANXYVYAH-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H17ClFN3O4S2/c1-9-15(10(2)20(18-9)12-5-6-25(21,22)8-12)26(23,24)19-11-3-4-14(17)13(16)7-11/h3-4,7,12,19H,5-6,8H2,1-2H3/t12-/m0/s1.
What are the key properties of N-(3-chloro-4-fluorophenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazole-4-sulfonamide?
N-(3-chloro-4-fluorophenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazole-4-sulfonamide has a molecular weight of 421.90 g/mol, XLogP of 2.45, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazole-4-sulfonamide is sourced from PubChem (CID 42477986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).