(2R)-N-[3-ethoxy-4-[[3-(trifluoromethoxy)phenyl]sulfamoyl]phenyl]-2-(hydroxymethyl)-3-methylbutanamide

C21H25F3N2O6S — CID 169204494

IUPAC(2R)-N-[3-ethoxy-4-[[3-(trifluoromethoxy)phenyl]sulfamoyl]phenyl]-2-(hydroxymethyl)-3-methylbutanamide
SMILESCCOc1cc(NC(=O)C(CO)C(C)C)ccc1S(=O)(=O)Nc1cccc(OC(F)(F)F)c1
InChIInChI=1S/C21H25F3N2O6S/c1-4-31-18-11-14(25-20(28)17(12-27)13(2)3)8-9-19(18)33(29,30)26-15-6-5-7-16(10-15)32-21(22,23)24/h5-11,13,17,26-27H,4,12H2,1-3H3,(H,25,28)
InChIKeyLORNSOWLABCTIR-UHFFFAOYSA-N
MW490.50 g/mol
LogP3.99
Rot. Bonds10

About (2R)-N-[3-ethoxy-4-[[3-(trifluoromethoxy)phenyl]sulfamoyl]phenyl]-2-(hydroxymethyl)-3-methylbutanamide

(2R)-N-[3-ethoxy-4-[[3-(trifluoromethoxy)phenyl]sulfamoyl]phenyl]-2-(hydroxymethyl)-3-methylbutanamide (PubChem CID 169204494) has the molecular formula C21H25F3N2O6S and a molecular weight of 490.50 g/mol. Its IUPAC name is (2R)-N-[3-ethoxy-4-[[3-(trifluoromethoxy)phenyl]sulfamoyl]phenyl]-2-(hydroxymethyl)-3-methylbutanamide.

Molecular Properties

Compound Name(2R)-N-[3-ethoxy-4-[[3-(trifluoromethoxy)phenyl]sulfamoyl]phenyl]-2-(hydroxymethyl)-3-methylbutanamide
PubChem CID169204494
Molecular FormulaC21H25F3N2O6S
Molecular Weight490.50 g/mol
Exact Mass490.14
IUPAC Name(2R)-N-[3-ethoxy-4-[[3-(trifluoromethoxy)phenyl]sulfamoyl]phenyl]-2-(hydroxymethyl)-3-methylbutanamide
SMILESCCOc1cc(NC(=O)C(CO)C(C)C)ccc1S(=O)(=O)Nc1cccc(OC(F)(F)F)c1
InChIInChI=1S/C21H25F3N2O6S/c1-4-31-18-11-14(25-20(28)17(12-27)13(2)3)8-9-19(18)33(29,30)26-15-6-5-7-16(10-15)32-21(22,23)24/h5-11,13,17,26-27H,4,12H2,1-3H3,(H,25,28)
InChIKeyLORNSOWLABCTIR-UHFFFAOYSA-N
XLogP3.99
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.50
LogP ≤ 53.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-N-[3-ethoxy-4-[[3-(trifluoromethoxy)phenyl]sulfamoyl]phenyl]-2-(hydroxymethyl)-3-methylpentanamide
CID 169307678
(2S)-2-acetamido-N-[3-ethoxy-4-[[3-(trifluoromethoxy)phenyl]sulfamoyl]phenyl]-3-methylbutanamide
CID 169204669
N-[3-ethoxy-4-[[3-(trifluoromethoxy)phenyl]sulfamoyl]phenyl]-3,4-dihydroxybutanamide
CID 169307679
N-[3-ethoxy-4-[[3-(trifluoromethoxy)phenyl]sulfamoyl]phenyl]-2-(4-fluorophenyl)-3-hydroxypropanamide
CID 169308123
N-[3-ethoxy-4-[[3-(trifluoromethoxy)phenyl]sulfamoyl]phenyl]-2-(2-hydroxyethyl)-4-methylpentanamide
CID 169307929
N-[3-ethoxy-4-[[3-(trifluoromethoxy)phenyl]sulfamoyl]phenyl]-2-(hydroxymethyl)-4-methylpent-4-enamide
CID 169307988
2-cyclopropyl-N-[3-ethoxy-4-[[3-(trifluoromethoxy)phenyl]sulfamoyl]phenyl]-2-hydroxyacetamide
CID 169308031
2-(4-bromophenyl)-N-[3-ethoxy-4-[[3-(trifluoromethoxy)phenyl]sulfamoyl]phenyl]-2-hydroxyacetamide
CID 169308187
(2S)-2-cyclopentyl-N-[3-ethoxy-4-[[3-(trifluoromethoxy)phenyl]sulfamoyl]phenyl]-2-hydroxyacetamide
CID 169307931
2-ethoxy-4-(methylamino)-N-[3-(trifluoromethoxy)phenyl]benzenesulfonamide
CID 170347385
N-[3-ethoxy-4-[[3-(trifluoromethoxy)phenyl]sulfamoyl]phenyl]-1-hydroxycyclopropane-1-carboxamide
CID 169307922
N-[3-ethoxy-4-[[3-(trifluoromethoxy)phenyl]sulfamoyl]phenyl]-3-hydroxy-2-methyl-3-(oxan-4-yl)propanamide
CID 169307699

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[3-ethoxy-4-[[3-(trifluoromethoxy)phenyl]sulfamoyl]phenyl]-2-(hydroxymethyl)-3-methylbutanamide?
The IUPAC name of (2R)-N-[3-ethoxy-4-[[3-(trifluoromethoxy)phenyl]sulfamoyl]phenyl]-2-(hydroxymethyl)-3-methylbutanamide (CID 169204494) is (2R)-N-[3-ethoxy-4-[[3-(trifluoromethoxy)phenyl]sulfamoyl]phenyl]-2-(hydroxymethyl)-3-methylbutanamide.
What is the SMILES notation for (2R)-N-[3-ethoxy-4-[[3-(trifluoromethoxy)phenyl]sulfamoyl]phenyl]-2-(hydroxymethyl)-3-methylbutanamide?
The canonical SMILES for (2R)-N-[3-ethoxy-4-[[3-(trifluoromethoxy)phenyl]sulfamoyl]phenyl]-2-(hydroxymethyl)-3-methylbutanamide is CCOc1cc(NC(=O)C(CO)C(C)C)ccc1S(=O)(=O)Nc1cccc(OC(F)(F)F)c1.
What is the InChIKey of (2R)-N-[3-ethoxy-4-[[3-(trifluoromethoxy)phenyl]sulfamoyl]phenyl]-2-(hydroxymethyl)-3-methylbutanamide?
The InChIKey is LORNSOWLABCTIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F3N2O6S/c1-4-31-18-11-14(25-20(28)17(12-27)13(2)3)8-9-19(18)33(29,30)26-15-6-5-7-16(10-15)32-21(22,23)24/h5-11,13,17,26-27H,4,12H2,1-3H3,(H,25,28).
What are the key properties of (2R)-N-[3-ethoxy-4-[[3-(trifluoromethoxy)phenyl]sulfamoyl]phenyl]-2-(hydroxymethyl)-3-methylbutanamide?
(2R)-N-[3-ethoxy-4-[[3-(trifluoromethoxy)phenyl]sulfamoyl]phenyl]-2-(hydroxymethyl)-3-methylbutanamide has a molecular weight of 490.50 g/mol, XLogP of 3.99, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[3-ethoxy-4-[[3-(trifluoromethoxy)phenyl]sulfamoyl]phenyl]-2-(hydroxymethyl)-3-methylbutanamide is sourced from PubChem (CID 169204494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).