N-(2-chloro-4,5-difluorophenyl)-1-[(3S)-oxolan-3-yl]pyrazole-4-sulfonamide

C13H12ClF2N3O3S — CID 164639341

IUPACN-(2-chloro-4,5-difluorophenyl)-1-[(3S)-oxolan-3-yl]pyrazole-4-sulfonamide
SMILESO=S(=O)(Nc1cc(F)c(F)cc1Cl)c1cnn([C@H]2CCOC2)c1
InChIInChI=1S/C13H12ClF2N3O3S/c14-10-3-11(15)12(16)4-13(10)18-23(20,21)9-5-17-19(6-9)8-1-2-22-7-8/h3-6,8,18H,1-2,7H2/t8-/m0/s1
InChIKeyKVARMYQTKIRGCQ-QMMMGPOBSA-N
MW363.77 g/mol
LogP2.58
Rot. Bonds4

About N-(2-chloro-4,5-difluorophenyl)-1-[(3S)-oxolan-3-yl]pyrazole-4-sulfonamide

N-(2-chloro-4,5-difluorophenyl)-1-[(3S)-oxolan-3-yl]pyrazole-4-sulfonamide (PubChem CID 164639341) has the molecular formula C13H12ClF2N3O3S and a molecular weight of 363.77 g/mol. Its IUPAC name is N-(2-chloro-4,5-difluorophenyl)-1-[(3S)-oxolan-3-yl]pyrazole-4-sulfonamide.

Molecular Properties

Compound NameN-(2-chloro-4,5-difluorophenyl)-1-[(3S)-oxolan-3-yl]pyrazole-4-sulfonamide
PubChem CID164639341
Molecular FormulaC13H12ClF2N3O3S
Molecular Weight363.77 g/mol
Exact Mass363.03
IUPAC NameN-(2-chloro-4,5-difluorophenyl)-1-[(3S)-oxolan-3-yl]pyrazole-4-sulfonamide
SMILESO=S(=O)(Nc1cc(F)c(F)cc1Cl)c1cnn([C@H]2CCOC2)c1
InChIInChI=1S/C13H12ClF2N3O3S/c14-10-3-11(15)12(16)4-13(10)18-23(20,21)9-5-17-19(6-9)8-1-2-22-7-8/h3-6,8,18H,1-2,7H2/t8-/m0/s1
InChIKeyKVARMYQTKIRGCQ-QMMMGPOBSA-N
XLogP2.58
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.77
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-4,5-difluorophenyl)-1-[(3S)-oxolan-3-yl]pyrazole-4-sulfonamide?
The IUPAC name of N-(2-chloro-4,5-difluorophenyl)-1-[(3S)-oxolan-3-yl]pyrazole-4-sulfonamide (CID 164639341) is N-(2-chloro-4,5-difluorophenyl)-1-[(3S)-oxolan-3-yl]pyrazole-4-sulfonamide.
What is the SMILES notation for N-(2-chloro-4,5-difluorophenyl)-1-[(3S)-oxolan-3-yl]pyrazole-4-sulfonamide?
The canonical SMILES for N-(2-chloro-4,5-difluorophenyl)-1-[(3S)-oxolan-3-yl]pyrazole-4-sulfonamide is O=S(=O)(Nc1cc(F)c(F)cc1Cl)c1cnn([C@H]2CCOC2)c1.
What is the InChIKey of N-(2-chloro-4,5-difluorophenyl)-1-[(3S)-oxolan-3-yl]pyrazole-4-sulfonamide?
The InChIKey is KVARMYQTKIRGCQ-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H12ClF2N3O3S/c14-10-3-11(15)12(16)4-13(10)18-23(20,21)9-5-17-19(6-9)8-1-2-22-7-8/h3-6,8,18H,1-2,7H2/t8-/m0/s1.
What are the key properties of N-(2-chloro-4,5-difluorophenyl)-1-[(3S)-oxolan-3-yl]pyrazole-4-sulfonamide?
N-(2-chloro-4,5-difluorophenyl)-1-[(3S)-oxolan-3-yl]pyrazole-4-sulfonamide has a molecular weight of 363.77 g/mol, XLogP of 2.58, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-4,5-difluorophenyl)-1-[(3S)-oxolan-3-yl]pyrazole-4-sulfonamide is sourced from PubChem (CID 164639341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).