methyl 3-[4-[[4-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]cyclohexyl]sulfamoyl]phenyl]propanoate

C25H31FN2O5S — CID 53236237

IUPACmethyl 3-[4-[[4-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]cyclohexyl]sulfamoyl]phenyl]propanoate
SMILESCOC(=O)CCc1ccc(S(=O)(=O)NC2CCC(C(=O)N[C@H](C)c3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C25H31FN2O5S/c1-17(19-6-10-21(26)11-7-19)27-25(30)20-8-12-22(13-9-20)28-34(31,32)23-14-3-18(4-15-23)5-16-24(29)33-2/h3-4,6-7,10-11,14-15,17,20,22,28H,5,8-9,12-13,16H2,1-2H3,(H,27,30)/t17-,20?,22?/m1/s1
InChIKeyGYRZJFLQFAXJNC-FEPNQTLGSA-N
MW490.60 g/mol
LogP3.65
Rot. Bonds9

About methyl 3-[4-[[4-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]cyclohexyl]sulfamoyl]phenyl]propanoate

methyl 3-[4-[[4-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]cyclohexyl]sulfamoyl]phenyl]propanoate (PubChem CID 53236237) has the molecular formula C25H31FN2O5S and a molecular weight of 490.60 g/mol. Its IUPAC name is methyl 3-[4-[[4-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]cyclohexyl]sulfamoyl]phenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-[[4-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]cyclohexyl]sulfamoyl]phenyl]propanoate
PubChem CID53236237
Molecular FormulaC25H31FN2O5S
Molecular Weight490.60 g/mol
Exact Mass490.19
IUPAC Namemethyl 3-[4-[[4-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]cyclohexyl]sulfamoyl]phenyl]propanoate
SMILESCOC(=O)CCc1ccc(S(=O)(=O)NC2CCC(C(=O)N[C@H](C)c3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C25H31FN2O5S/c1-17(19-6-10-21(26)11-7-19)27-25(30)20-8-12-22(13-9-20)28-34(31,32)23-14-3-18(4-15-23)5-16-24(29)33-2/h3-4,6-7,10-11,14-15,17,20,22,28H,5,8-9,12-13,16H2,1-2H3,(H,27,30)/t17-,20?,22?/m1/s1
InChIKeyGYRZJFLQFAXJNC-FEPNQTLGSA-N
XLogP3.65
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.60
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[[4-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]cyclohexyl]sulfamoyl]phenyl]propanoate?
The IUPAC name of methyl 3-[4-[[4-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]cyclohexyl]sulfamoyl]phenyl]propanoate (CID 53236237) is methyl 3-[4-[[4-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]cyclohexyl]sulfamoyl]phenyl]propanoate.
What is the SMILES notation for methyl 3-[4-[[4-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]cyclohexyl]sulfamoyl]phenyl]propanoate?
The canonical SMILES for methyl 3-[4-[[4-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]cyclohexyl]sulfamoyl]phenyl]propanoate is COC(=O)CCc1ccc(S(=O)(=O)NC2CCC(C(=O)N[C@H](C)c3ccc(F)cc3)CC2)cc1.
What is the InChIKey of methyl 3-[4-[[4-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]cyclohexyl]sulfamoyl]phenyl]propanoate?
The InChIKey is GYRZJFLQFAXJNC-FEPNQTLGSA-N. The full InChI is InChI=1S/C25H31FN2O5S/c1-17(19-6-10-21(26)11-7-19)27-25(30)20-8-12-22(13-9-20)28-34(31,32)23-14-3-18(4-15-23)5-16-24(29)33-2/h3-4,6-7,10-11,14-15,17,20,22,28H,5,8-9,12-13,16H2,1-2H3,(H,27,30)/t17-,20?,22?/m1/s1.
What are the key properties of methyl 3-[4-[[4-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]cyclohexyl]sulfamoyl]phenyl]propanoate?
methyl 3-[4-[[4-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]cyclohexyl]sulfamoyl]phenyl]propanoate has a molecular weight of 490.60 g/mol, XLogP of 3.65, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[[4-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]cyclohexyl]sulfamoyl]phenyl]propanoate is sourced from PubChem (CID 53236237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).