N-[3-(1,1-difluoroethoxy)phenyl]-2-ethoxy-4-[[2-(2-methylpyrazole-3-carbonyl)cyclopropyl]methyl]benzenesulfonamide

C25H27F2N3O5S — CID 170341301

IUPACN-[3-(1,1-difluoroethoxy)phenyl]-2-ethoxy-4-[[2-(2-methylpyrazole-3-carbonyl)cyclopropyl]methyl]benzenesulfonamide
SMILESCCOc1cc(CC2CC2C(=O)c2ccnn2C)ccc1S(=O)(=O)Nc1cccc(OC(C)(F)F)c1
InChIInChI=1S/C25H27F2N3O5S/c1-4-34-22-13-16(12-17-14-20(17)24(31)21-10-11-28-30(21)3)8-9-23(22)36(32,33)29-18-6-5-7-19(15-18)35-25(2,26)27/h5-11,13,15,17,20,29H,4,12,14H2,1-3H3
InChIKeyHTQSXSMSXOXDDI-UHFFFAOYSA-N
MW519.57 g/mol
LogP4.67
Rot. Bonds11

About N-[3-(1,1-difluoroethoxy)phenyl]-2-ethoxy-4-[[2-(2-methylpyrazole-3-carbonyl)cyclopropyl]methyl]benzenesulfonamide

N-[3-(1,1-difluoroethoxy)phenyl]-2-ethoxy-4-[[2-(2-methylpyrazole-3-carbonyl)cyclopropyl]methyl]benzenesulfonamide (PubChem CID 170341301) has the molecular formula C25H27F2N3O5S and a molecular weight of 519.57 g/mol. Its IUPAC name is N-[3-(1,1-difluoroethoxy)phenyl]-2-ethoxy-4-[[2-(2-methylpyrazole-3-carbonyl)cyclopropyl]methyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[3-(1,1-difluoroethoxy)phenyl]-2-ethoxy-4-[[2-(2-methylpyrazole-3-carbonyl)cyclopropyl]methyl]benzenesulfonamide
PubChem CID170341301
Molecular FormulaC25H27F2N3O5S
Molecular Weight519.57 g/mol
Exact Mass519.16
IUPAC NameN-[3-(1,1-difluoroethoxy)phenyl]-2-ethoxy-4-[[2-(2-methylpyrazole-3-carbonyl)cyclopropyl]methyl]benzenesulfonamide
SMILESCCOc1cc(CC2CC2C(=O)c2ccnn2C)ccc1S(=O)(=O)Nc1cccc(OC(C)(F)F)c1
InChIInChI=1S/C25H27F2N3O5S/c1-4-34-22-13-16(12-17-14-20(17)24(31)21-10-11-28-30(21)3)8-9-23(22)36(32,33)29-18-6-5-7-19(15-18)35-25(2,26)27/h5-11,13,15,17,20,29H,4,12,14H2,1-3H3
InChIKeyHTQSXSMSXOXDDI-UHFFFAOYSA-N
XLogP4.67
TPSA99.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.57
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[4-[[3-(1,1-difluoroethoxy)phenyl]sulfamoyl]-3-ethoxyphenyl]-N-iodo-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 170338728
2-ethoxy-4-(methylamino)-N-[3-(trifluoromethoxy)phenyl]benzenesulfonamide
CID 170347385
N-[4-[[3-(1,1-difluoroethoxy)phenyl]sulfamoyl]-3-ethoxyphenyl]-4-methoxybenzamide
CID 170347895
N-[3-ethoxy-4-[[3-(trifluoromethoxy)phenyl]sulfamoyl]phenyl]-1-hydroxycyclopropane-1-carboxamide
CID 169307922
(1S,6R)-N-[3-ethoxy-4-[[3-(trifluoromethoxy)phenyl]sulfamoyl]phenyl]-6-(hydroxymethyl)cyclohex-3-ene-1-carboxamide
CID 169307967
2-cyclopropyl-N-[3-ethoxy-4-[[3-(trifluoromethoxy)phenyl]sulfamoyl]phenyl]-2-hydroxyacetamide
CID 169308031
N-[3-methoxy-2-methyl-4-[[3-(trifluoromethoxy)phenyl]sulfamoyl]phenyl]-2-methylpyrazole-3-carboxamide
CID 169307844
N-[3-ethoxy-4-[[3-(trifluoromethoxy)phenyl]sulfamoyl]phenyl]-4-hydroxycyclohexane-1-carboxamide
CID 169308033
N-(3-ethoxyphenyl)-2-(trifluoromethoxy)benzenesulfonamide
CID 60534149
(2S)-2-cyclopentyl-N-[3-ethoxy-4-[[3-(trifluoromethoxy)phenyl]sulfamoyl]phenyl]-2-hydroxyacetamide
CID 169307931
2-cyclohexyl-3-[3-ethoxy-4-[[3-(trifluoromethoxy)phenyl]sulfamoyl]anilino]-3-oxopropanoic acid
CID 169308158
N-[3-ethoxy-4-[[3-(trifluoromethoxy)phenyl]sulfamoyl]phenyl]-1,1-dioxothiane-4-carboxamide
CID 169307841

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,1-difluoroethoxy)phenyl]-2-ethoxy-4-[[2-(2-methylpyrazole-3-carbonyl)cyclopropyl]methyl]benzenesulfonamide?
The IUPAC name of N-[3-(1,1-difluoroethoxy)phenyl]-2-ethoxy-4-[[2-(2-methylpyrazole-3-carbonyl)cyclopropyl]methyl]benzenesulfonamide (CID 170341301) is N-[3-(1,1-difluoroethoxy)phenyl]-2-ethoxy-4-[[2-(2-methylpyrazole-3-carbonyl)cyclopropyl]methyl]benzenesulfonamide.
What is the SMILES notation for N-[3-(1,1-difluoroethoxy)phenyl]-2-ethoxy-4-[[2-(2-methylpyrazole-3-carbonyl)cyclopropyl]methyl]benzenesulfonamide?
The canonical SMILES for N-[3-(1,1-difluoroethoxy)phenyl]-2-ethoxy-4-[[2-(2-methylpyrazole-3-carbonyl)cyclopropyl]methyl]benzenesulfonamide is CCOc1cc(CC2CC2C(=O)c2ccnn2C)ccc1S(=O)(=O)Nc1cccc(OC(C)(F)F)c1.
What is the InChIKey of N-[3-(1,1-difluoroethoxy)phenyl]-2-ethoxy-4-[[2-(2-methylpyrazole-3-carbonyl)cyclopropyl]methyl]benzenesulfonamide?
The InChIKey is HTQSXSMSXOXDDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F2N3O5S/c1-4-34-22-13-16(12-17-14-20(17)24(31)21-10-11-28-30(21)3)8-9-23(22)36(32,33)29-18-6-5-7-19(15-18)35-25(2,26)27/h5-11,13,15,17,20,29H,4,12,14H2,1-3H3.
What are the key properties of N-[3-(1,1-difluoroethoxy)phenyl]-2-ethoxy-4-[[2-(2-methylpyrazole-3-carbonyl)cyclopropyl]methyl]benzenesulfonamide?
N-[3-(1,1-difluoroethoxy)phenyl]-2-ethoxy-4-[[2-(2-methylpyrazole-3-carbonyl)cyclopropyl]methyl]benzenesulfonamide has a molecular weight of 519.57 g/mol, XLogP of 4.67, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,1-difluoroethoxy)phenyl]-2-ethoxy-4-[[2-(2-methylpyrazole-3-carbonyl)cyclopropyl]methyl]benzenesulfonamide is sourced from PubChem (CID 170341301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).