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

C22H27F3N2O6S — CID 169307678

IUPAC(2R)-N-[3-ethoxy-4-[[3-(trifluoromethoxy)phenyl]sulfamoyl]phenyl]-2-(hydroxymethyl)-3-methylpentanamide
SMILESCCOc1cc(NC(=O)C(CO)C(C)CC)ccc1S(=O)(=O)Nc1cccc(OC(F)(F)F)c1
InChIInChI=1S/C22H27F3N2O6S/c1-4-14(3)18(13-28)21(29)26-15-9-10-20(19(12-15)32-5-2)34(30,31)27-16-7-6-8-17(11-16)33-22(23,24)25/h6-12,14,18,27-28H,4-5,13H2,1-3H3,(H,26,29)
InChIKeyMBCBNNUAKSTLDM-UHFFFAOYSA-N
MW504.53 g/mol
LogP4.38
Rot. Bonds11

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

(2R)-N-[3-ethoxy-4-[[3-(trifluoromethoxy)phenyl]sulfamoyl]phenyl]-2-(hydroxymethyl)-3-methylpentanamide (PubChem CID 169307678) has the molecular formula C22H27F3N2O6S and a molecular weight of 504.53 g/mol. Its IUPAC name is (2R)-N-[3-ethoxy-4-[[3-(trifluoromethoxy)phenyl]sulfamoyl]phenyl]-2-(hydroxymethyl)-3-methylpentanamide.

Molecular Properties

Compound Name(2R)-N-[3-ethoxy-4-[[3-(trifluoromethoxy)phenyl]sulfamoyl]phenyl]-2-(hydroxymethyl)-3-methylpentanamide
PubChem CID169307678
Molecular FormulaC22H27F3N2O6S
Molecular Weight504.53 g/mol
Exact Mass504.15
IUPAC Name(2R)-N-[3-ethoxy-4-[[3-(trifluoromethoxy)phenyl]sulfamoyl]phenyl]-2-(hydroxymethyl)-3-methylpentanamide
SMILESCCOc1cc(NC(=O)C(CO)C(C)CC)ccc1S(=O)(=O)Nc1cccc(OC(F)(F)F)c1
InChIInChI=1S/C22H27F3N2O6S/c1-4-14(3)18(13-28)21(29)26-15-9-10-20(19(12-15)32-5-2)34(30,31)27-16-7-6-8-17(11-16)33-22(23,24)25/h6-12,14,18,27-28H,4-5,13H2,1-3H3,(H,26,29)
InChIKeyMBCBNNUAKSTLDM-UHFFFAOYSA-N
XLogP4.38
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.53
LogP ≤ 54.38
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-methylbutanamide
CID 169204494
N-[3-ethoxy-4-[[3-(trifluoromethoxy)phenyl]sulfamoyl]phenyl]-3,4-dihydroxybutanamide
CID 169307679
(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]-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-methylpentanamide?
The IUPAC name of (2R)-N-[3-ethoxy-4-[[3-(trifluoromethoxy)phenyl]sulfamoyl]phenyl]-2-(hydroxymethyl)-3-methylpentanamide (CID 169307678) is (2R)-N-[3-ethoxy-4-[[3-(trifluoromethoxy)phenyl]sulfamoyl]phenyl]-2-(hydroxymethyl)-3-methylpentanamide.
What is the SMILES notation for (2R)-N-[3-ethoxy-4-[[3-(trifluoromethoxy)phenyl]sulfamoyl]phenyl]-2-(hydroxymethyl)-3-methylpentanamide?
The canonical SMILES for (2R)-N-[3-ethoxy-4-[[3-(trifluoromethoxy)phenyl]sulfamoyl]phenyl]-2-(hydroxymethyl)-3-methylpentanamide is CCOc1cc(NC(=O)C(CO)C(C)CC)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-methylpentanamide?
The InChIKey is MBCBNNUAKSTLDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F3N2O6S/c1-4-14(3)18(13-28)21(29)26-15-9-10-20(19(12-15)32-5-2)34(30,31)27-16-7-6-8-17(11-16)33-22(23,24)25/h6-12,14,18,27-28H,4-5,13H2,1-3H3,(H,26,29).
What are the key properties of (2R)-N-[3-ethoxy-4-[[3-(trifluoromethoxy)phenyl]sulfamoyl]phenyl]-2-(hydroxymethyl)-3-methylpentanamide?
(2R)-N-[3-ethoxy-4-[[3-(trifluoromethoxy)phenyl]sulfamoyl]phenyl]-2-(hydroxymethyl)-3-methylpentanamide has a molecular weight of 504.53 g/mol, XLogP of 4.38, 11 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-methylpentanamide is sourced from PubChem (CID 169307678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).