N-[5-cyclopropyl-4-(difluoromethoxy)-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-2,6-dimethoxybenzenesulfonamide

C23H22F2N4O6S — CID 171417501

IUPACN-[5-cyclopropyl-4-(difluoromethoxy)-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-2,6-dimethoxybenzenesulfonamide
SMILESCOc1cccc(OC)c1S(=O)(=O)Nc1noc2cc(Cn3cccn3)c(C3CC3)c(OC(F)F)c12
InChIInChI=1S/C23H22F2N4O6S/c1-32-15-5-3-6-16(33-2)21(15)36(30,31)28-22-19-17(35-27-22)11-14(12-29-10-4-9-26-29)18(13-7-8-13)20(19)34-23(24)25/h3-6,9-11,13,23H,7-8,12H2,1-2H3,(H,27,28)
InChIKeyLXXNNBSJJDFKTP-UHFFFAOYSA-N
MW520.51 g/mol
LogP4.37
Rot. Bonds10

About N-[5-cyclopropyl-4-(difluoromethoxy)-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-2,6-dimethoxybenzenesulfonamide

N-[5-cyclopropyl-4-(difluoromethoxy)-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-2,6-dimethoxybenzenesulfonamide (PubChem CID 171417501) has the molecular formula C23H22F2N4O6S and a molecular weight of 520.51 g/mol. Its IUPAC name is N-[5-cyclopropyl-4-(difluoromethoxy)-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-2,6-dimethoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[5-cyclopropyl-4-(difluoromethoxy)-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-2,6-dimethoxybenzenesulfonamide
PubChem CID171417501
Molecular FormulaC23H22F2N4O6S
Molecular Weight520.51 g/mol
Exact Mass520.12
IUPAC NameN-[5-cyclopropyl-4-(difluoromethoxy)-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-2,6-dimethoxybenzenesulfonamide
SMILESCOc1cccc(OC)c1S(=O)(=O)Nc1noc2cc(Cn3cccn3)c(C3CC3)c(OC(F)F)c12
InChIInChI=1S/C23H22F2N4O6S/c1-32-15-5-3-6-16(33-2)21(15)36(30,31)28-22-19-17(35-27-22)11-14(12-29-10-4-9-26-29)18(13-7-8-13)20(19)34-23(24)25/h3-6,9-11,13,23H,7-8,12H2,1-2H3,(H,27,28)
InChIKeyLXXNNBSJJDFKTP-UHFFFAOYSA-N
XLogP4.37
TPSA117.71 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.51
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze N-[5-cyclopropyl-4-(difluoromethoxy)-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-2,6-dimethoxybenzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[5-cyclopropyl-4-(difluoromethoxy)-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-2,6-dimethoxybenzenesulfonamide?
The IUPAC name of N-[5-cyclopropyl-4-(difluoromethoxy)-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-2,6-dimethoxybenzenesulfonamide (CID 171417501) is N-[5-cyclopropyl-4-(difluoromethoxy)-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-2,6-dimethoxybenzenesulfonamide.
What is the SMILES notation for N-[5-cyclopropyl-4-(difluoromethoxy)-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-2,6-dimethoxybenzenesulfonamide?
The canonical SMILES for N-[5-cyclopropyl-4-(difluoromethoxy)-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-2,6-dimethoxybenzenesulfonamide is COc1cccc(OC)c1S(=O)(=O)Nc1noc2cc(Cn3cccn3)c(C3CC3)c(OC(F)F)c12.
What is the InChIKey of N-[5-cyclopropyl-4-(difluoromethoxy)-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-2,6-dimethoxybenzenesulfonamide?
The InChIKey is LXXNNBSJJDFKTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F2N4O6S/c1-32-15-5-3-6-16(33-2)21(15)36(30,31)28-22-19-17(35-27-22)11-14(12-29-10-4-9-26-29)18(13-7-8-13)20(19)34-23(24)25/h3-6,9-11,13,23H,7-8,12H2,1-2H3,(H,27,28).
What are the key properties of N-[5-cyclopropyl-4-(difluoromethoxy)-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-2,6-dimethoxybenzenesulfonamide?
N-[5-cyclopropyl-4-(difluoromethoxy)-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-2,6-dimethoxybenzenesulfonamide has a molecular weight of 520.51 g/mol, XLogP of 4.37, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-cyclopropyl-4-(difluoromethoxy)-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]-2,6-dimethoxybenzenesulfonamide is sourced from PubChem (CID 171417501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).