(1S,6R)-N-[3-ethoxy-4-[[3-(trifluoromethoxy)phenyl]sulfamoyl]phenyl]-6-(hydroxymethyl)cyclohex-3-ene-1-carboxamide

C23H25F3N2O6S — CID 169307967

IUPAC(1S,6R)-N-[3-ethoxy-4-[[3-(trifluoromethoxy)phenyl]sulfamoyl]phenyl]-6-(hydroxymethyl)cyclohex-3-ene-1-carboxamide
SMILESCCOc1cc(NC(=O)[C@H]2CC=CC[C@H]2CO)ccc1S(=O)(=O)Nc1cccc(OC(F)(F)F)c1
InChIInChI=1S/C23H25F3N2O6S/c1-2-33-20-13-16(27-22(30)19-9-4-3-6-15(19)14-29)10-11-21(20)35(31,32)28-17-7-5-8-18(12-17)34-23(24,25)26/h3-5,7-8,10-13,15,19,28-29H,2,6,9,14H2,1H3,(H,27,30)/t15-,19-/m0/s1
InChIKeyYDZZUULBHDMOOK-KXBFYZLASA-N
MW514.52 g/mol
LogP4.30
Rot. Bonds9

About (1S,6R)-N-[3-ethoxy-4-[[3-(trifluoromethoxy)phenyl]sulfamoyl]phenyl]-6-(hydroxymethyl)cyclohex-3-ene-1-carboxamide

(1S,6R)-N-[3-ethoxy-4-[[3-(trifluoromethoxy)phenyl]sulfamoyl]phenyl]-6-(hydroxymethyl)cyclohex-3-ene-1-carboxamide (PubChem CID 169307967) has the molecular formula C23H25F3N2O6S and a molecular weight of 514.52 g/mol. Its IUPAC name is (1S,6R)-N-[3-ethoxy-4-[[3-(trifluoromethoxy)phenyl]sulfamoyl]phenyl]-6-(hydroxymethyl)cyclohex-3-ene-1-carboxamide.

Molecular Properties

Compound Name(1S,6R)-N-[3-ethoxy-4-[[3-(trifluoromethoxy)phenyl]sulfamoyl]phenyl]-6-(hydroxymethyl)cyclohex-3-ene-1-carboxamide
PubChem CID169307967
Molecular FormulaC23H25F3N2O6S
Molecular Weight514.52 g/mol
Exact Mass514.14
IUPAC Name(1S,6R)-N-[3-ethoxy-4-[[3-(trifluoromethoxy)phenyl]sulfamoyl]phenyl]-6-(hydroxymethyl)cyclohex-3-ene-1-carboxamide
SMILESCCOc1cc(NC(=O)[C@H]2CC=CC[C@H]2CO)ccc1S(=O)(=O)Nc1cccc(OC(F)(F)F)c1
InChIInChI=1S/C23H25F3N2O6S/c1-2-33-20-13-16(27-22(30)19-9-4-3-6-15(19)14-29)10-11-21(20)35(31,32)28-17-7-5-8-18(12-17)34-23(24,25)26/h3-5,7-8,10-13,15,19,28-29H,2,6,9,14H2,1H3,(H,27,30)/t15-,19-/m0/s1
InChIKeyYDZZUULBHDMOOK-KXBFYZLASA-N
XLogP4.30
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.52
LogP ≤ 54.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[3-ethoxy-4-[[3-(trifluoromethoxy)phenyl]sulfamoyl]phenyl]-4-hydroxycyclohexane-1-carboxamide
CID 169308033
N-[3-ethoxy-4-[[3-(trifluoromethoxy)phenyl]sulfamoyl]phenyl]-1,1-dioxothiane-4-carboxamide
CID 169307841
N-[3-ethoxy-4-[[3-(trifluoromethoxy)phenyl]sulfamoyl]phenyl]-4-hydroxy-4-methylcyclohexane-1-carboxamide
CID 169307655
2-cyclopropyl-N-[3-ethoxy-4-[[3-(trifluoromethoxy)phenyl]sulfamoyl]phenyl]-2-hydroxyacetamide
CID 169308031
N-[3-ethoxy-4-[[3-(trifluoromethoxy)phenyl]sulfamoyl]phenyl]-1-hydroxycyclopropane-1-carboxamide
CID 169307922
N-[3-ethoxy-4-[[3-(trifluoromethoxy)phenyl]sulfamoyl]phenyl]-3,4-dihydroxybutanamide
CID 169307679
(2R)-N-[3-ethoxy-4-[[3-(trifluoromethoxy)phenyl]sulfamoyl]phenyl]-2-(hydroxymethyl)-3-methylbutanamide
CID 169204494
(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
(2R)-N-[3-ethoxy-4-[[3-(trifluoromethoxy)phenyl]sulfamoyl]phenyl]-2-(hydroxymethyl)-3-methylpentanamide
CID 169307678
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

Frequently Asked Questions

What is the IUPAC name of (1S,6R)-N-[3-ethoxy-4-[[3-(trifluoromethoxy)phenyl]sulfamoyl]phenyl]-6-(hydroxymethyl)cyclohex-3-ene-1-carboxamide?
The IUPAC name of (1S,6R)-N-[3-ethoxy-4-[[3-(trifluoromethoxy)phenyl]sulfamoyl]phenyl]-6-(hydroxymethyl)cyclohex-3-ene-1-carboxamide (CID 169307967) is (1S,6R)-N-[3-ethoxy-4-[[3-(trifluoromethoxy)phenyl]sulfamoyl]phenyl]-6-(hydroxymethyl)cyclohex-3-ene-1-carboxamide.
What is the SMILES notation for (1S,6R)-N-[3-ethoxy-4-[[3-(trifluoromethoxy)phenyl]sulfamoyl]phenyl]-6-(hydroxymethyl)cyclohex-3-ene-1-carboxamide?
The canonical SMILES for (1S,6R)-N-[3-ethoxy-4-[[3-(trifluoromethoxy)phenyl]sulfamoyl]phenyl]-6-(hydroxymethyl)cyclohex-3-ene-1-carboxamide is CCOc1cc(NC(=O)[C@H]2CC=CC[C@H]2CO)ccc1S(=O)(=O)Nc1cccc(OC(F)(F)F)c1.
What is the InChIKey of (1S,6R)-N-[3-ethoxy-4-[[3-(trifluoromethoxy)phenyl]sulfamoyl]phenyl]-6-(hydroxymethyl)cyclohex-3-ene-1-carboxamide?
The InChIKey is YDZZUULBHDMOOK-KXBFYZLASA-N. The full InChI is InChI=1S/C23H25F3N2O6S/c1-2-33-20-13-16(27-22(30)19-9-4-3-6-15(19)14-29)10-11-21(20)35(31,32)28-17-7-5-8-18(12-17)34-23(24,25)26/h3-5,7-8,10-13,15,19,28-29H,2,6,9,14H2,1H3,(H,27,30)/t15-,19-/m0/s1.
What are the key properties of (1S,6R)-N-[3-ethoxy-4-[[3-(trifluoromethoxy)phenyl]sulfamoyl]phenyl]-6-(hydroxymethyl)cyclohex-3-ene-1-carboxamide?
(1S,6R)-N-[3-ethoxy-4-[[3-(trifluoromethoxy)phenyl]sulfamoyl]phenyl]-6-(hydroxymethyl)cyclohex-3-ene-1-carboxamide has a molecular weight of 514.52 g/mol, XLogP of 4.30, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R)-N-[3-ethoxy-4-[[3-(trifluoromethoxy)phenyl]sulfamoyl]phenyl]-6-(hydroxymethyl)cyclohex-3-ene-1-carboxamide is sourced from PubChem (CID 169307967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).