(1R,6S)-6-[[3-ethoxy-4-[[3-(1-fluoro-1-phosphanylethoxy)-4-methylphenyl]sulfamoyl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid

C25H30FN2O7PS — CID 170343449

IUPAC(1R,6S)-6-[[3-ethoxy-4-[[3-(1-fluoro-1-phosphanylethoxy)-4-methylphenyl]sulfamoyl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCCOc1cc(NC(=O)[C@H]2CC=CC[C@H]2C(=O)O)ccc1S(=O)(=O)Nc1ccc(C)c(OC(C)(F)P)c1
InChIInChI=1S/C25H30FN2O7PS/c1-4-34-21-13-16(27-23(29)18-7-5-6-8-19(18)24(30)31)11-12-22(21)37(32,33)28-17-10-9-15(2)20(14-17)35-25(3,26)36/h5-6,9-14,18-19,28H,4,7-8,36H2,1-3H3,(H,27,29)(H,30,31)/t18-,19+,25?/m0/s1
InChIKeyDRLOYBPCFMYRFU-HPLQXTBUSA-N
MW552.56 g/mol
LogP4.70
Rot. Bonds10

About (1R,6S)-6-[[3-ethoxy-4-[[3-(1-fluoro-1-phosphanylethoxy)-4-methylphenyl]sulfamoyl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid

(1R,6S)-6-[[3-ethoxy-4-[[3-(1-fluoro-1-phosphanylethoxy)-4-methylphenyl]sulfamoyl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 170343449) has the molecular formula C25H30FN2O7PS and a molecular weight of 552.56 g/mol. Its IUPAC name is (1R,6S)-6-[[3-ethoxy-4-[[3-(1-fluoro-1-phosphanylethoxy)-4-methylphenyl]sulfamoyl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1R,6S)-6-[[3-ethoxy-4-[[3-(1-fluoro-1-phosphanylethoxy)-4-methylphenyl]sulfamoyl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
PubChem CID170343449
Molecular FormulaC25H30FN2O7PS
Molecular Weight552.56 g/mol
Exact Mass552.15
IUPAC Name(1R,6S)-6-[[3-ethoxy-4-[[3-(1-fluoro-1-phosphanylethoxy)-4-methylphenyl]sulfamoyl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCCOc1cc(NC(=O)[C@H]2CC=CC[C@H]2C(=O)O)ccc1S(=O)(=O)Nc1ccc(C)c(OC(C)(F)P)c1
InChIInChI=1S/C25H30FN2O7PS/c1-4-34-21-13-16(27-23(29)18-7-5-6-8-19(18)24(30)31)11-12-22(21)37(32,33)28-17-10-9-15(2)20(14-17)35-25(3,26)36/h5-6,9-14,18-19,28H,4,7-8,36H2,1-3H3,(H,27,29)(H,30,31)/t18-,19+,25?/m0/s1
InChIKeyDRLOYBPCFMYRFU-HPLQXTBUSA-N
XLogP4.70
TPSA131.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.56
LogP ≤ 54.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1R,6S)-6-[[3-ethoxy-4-[[3-(1-fluoro-1-phosphanylethoxy)-4-methylphenyl]sulfamoyl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid with MolForge

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Related Compounds

(1S,6R)-N-[3-ethoxy-4-[[3-(trifluoromethoxy)phenyl]sulfamoyl]phenyl]-6-(hydroxymethyl)cyclohex-3-ene-1-carboxamide
CID 169307967
(2S)-2-amino-N-[3-ethoxy-4-[[4-methyl-3-(trifluoromethoxy)phenyl]sulfamoyl]phenyl]-2-phenylacetamide
CID 169307943
(1S,6S)-6-[[4-ethoxy-3-(hydroxymethyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 94381179
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
6-[(3-chloro-4-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 588270
N-[3-ethoxy-4-[[3-(2-fluoropropan-2-yl)-4-methoxyphenyl]sulfamoyl]phenyl]-3-hydroxypropanamide
CID 170337987
2-cyclopropyl-N-[3-ethoxy-4-[[3-(trifluoromethoxy)phenyl]sulfamoyl]phenyl]-2-hydroxyacetamide
CID 169308031
N-[3-ethoxy-4-[(3-methylphenyl)sulfamoyl]phenyl]-3-oxocyclopentane-1-carboxamide
CID 170336374
N-[3-ethoxy-4-[[3-(trifluoromethoxy)phenyl]sulfamoyl]phenyl]-1-hydroxycyclopropane-1-carboxamide
CID 169307922
(1S,6S)-6-[(2-ethoxy-4-fluorophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 94184974

Frequently Asked Questions

What is the IUPAC name of (1R,6S)-6-[[3-ethoxy-4-[[3-(1-fluoro-1-phosphanylethoxy)-4-methylphenyl]sulfamoyl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of (1R,6S)-6-[[3-ethoxy-4-[[3-(1-fluoro-1-phosphanylethoxy)-4-methylphenyl]sulfamoyl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid (CID 170343449) is (1R,6S)-6-[[3-ethoxy-4-[[3-(1-fluoro-1-phosphanylethoxy)-4-methylphenyl]sulfamoyl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for (1R,6S)-6-[[3-ethoxy-4-[[3-(1-fluoro-1-phosphanylethoxy)-4-methylphenyl]sulfamoyl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for (1R,6S)-6-[[3-ethoxy-4-[[3-(1-fluoro-1-phosphanylethoxy)-4-methylphenyl]sulfamoyl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid is CCOc1cc(NC(=O)[C@H]2CC=CC[C@H]2C(=O)O)ccc1S(=O)(=O)Nc1ccc(C)c(OC(C)(F)P)c1.
What is the InChIKey of (1R,6S)-6-[[3-ethoxy-4-[[3-(1-fluoro-1-phosphanylethoxy)-4-methylphenyl]sulfamoyl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is DRLOYBPCFMYRFU-HPLQXTBUSA-N. The full InChI is InChI=1S/C25H30FN2O7PS/c1-4-34-21-13-16(27-23(29)18-7-5-6-8-19(18)24(30)31)11-12-22(21)37(32,33)28-17-10-9-15(2)20(14-17)35-25(3,26)36/h5-6,9-14,18-19,28H,4,7-8,36H2,1-3H3,(H,27,29)(H,30,31)/t18-,19+,25?/m0/s1.
What are the key properties of (1R,6S)-6-[[3-ethoxy-4-[[3-(1-fluoro-1-phosphanylethoxy)-4-methylphenyl]sulfamoyl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
(1R,6S)-6-[[3-ethoxy-4-[[3-(1-fluoro-1-phosphanylethoxy)-4-methylphenyl]sulfamoyl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 552.56 g/mol, XLogP of 4.70, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6S)-6-[[3-ethoxy-4-[[3-(1-fluoro-1-phosphanylethoxy)-4-methylphenyl]sulfamoyl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 170343449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).