N-[(1R)-1-(4-fluorophenyl)ethyl]-4-[[2-(2-hydroxy-2-methylpropoxy)quinolin-6-yl]sulfonylamino]cyclohexane-1-carboxamide

C28H34FN3O5S — CID 66710057

IUPACN-[(1R)-1-(4-fluorophenyl)ethyl]-4-[[2-(2-hydroxy-2-methylpropoxy)quinolin-6-yl]sulfonylamino]cyclohexane-1-carboxamide
SMILESC[C@@H](NC(=O)C1CCC(NS(=O)(=O)c2ccc3nc(OCC(C)(C)O)ccc3c2)CC1)c1ccc(F)cc1
InChIInChI=1S/C28H34FN3O5S/c1-18(19-4-9-22(29)10-5-19)30-27(33)20-6-11-23(12-7-20)32-38(35,36)24-13-14-25-21(16-24)8-15-26(31-25)37-17-28(2,3)34/h4-5,8-10,13-16,18,20,23,32,34H,6-7,11-12,17H2,1-3H3,(H,30,33)/t18-,20?,23?/m1/s1
InChIKeyRQPAPKOKWPMGBZ-TWEIKEKHSA-N
MW543.66 g/mol
LogP4.24
Rot. Bonds9

About N-[(1R)-1-(4-fluorophenyl)ethyl]-4-[[2-(2-hydroxy-2-methylpropoxy)quinolin-6-yl]sulfonylamino]cyclohexane-1-carboxamide

N-[(1R)-1-(4-fluorophenyl)ethyl]-4-[[2-(2-hydroxy-2-methylpropoxy)quinolin-6-yl]sulfonylamino]cyclohexane-1-carboxamide (PubChem CID 66710057) has the molecular formula C28H34FN3O5S and a molecular weight of 543.66 g/mol. Its IUPAC name is N-[(1R)-1-(4-fluorophenyl)ethyl]-4-[[2-(2-hydroxy-2-methylpropoxy)quinolin-6-yl]sulfonylamino]cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[(1R)-1-(4-fluorophenyl)ethyl]-4-[[2-(2-hydroxy-2-methylpropoxy)quinolin-6-yl]sulfonylamino]cyclohexane-1-carboxamide
PubChem CID66710057
Molecular FormulaC28H34FN3O5S
Molecular Weight543.66 g/mol
Exact Mass543.22
IUPAC NameN-[(1R)-1-(4-fluorophenyl)ethyl]-4-[[2-(2-hydroxy-2-methylpropoxy)quinolin-6-yl]sulfonylamino]cyclohexane-1-carboxamide
SMILESC[C@@H](NC(=O)C1CCC(NS(=O)(=O)c2ccc3nc(OCC(C)(C)O)ccc3c2)CC1)c1ccc(F)cc1
InChIInChI=1S/C28H34FN3O5S/c1-18(19-4-9-22(29)10-5-19)30-27(33)20-6-11-23(12-7-20)32-38(35,36)24-13-14-25-21(16-24)8-15-26(31-25)37-17-28(2,3)34/h4-5,8-10,13-16,18,20,23,32,34H,6-7,11-12,17H2,1-3H3,(H,30,33)/t18-,20?,23?/m1/s1
InChIKeyRQPAPKOKWPMGBZ-TWEIKEKHSA-N
XLogP4.24
TPSA117.62 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.66
LogP ≤ 54.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(4-fluorophenyl)ethyl]-4-[[2-(2-hydroxy-2-methylpropoxy)quinolin-6-yl]sulfonylamino]cyclohexane-1-carboxamide?
The IUPAC name of N-[(1R)-1-(4-fluorophenyl)ethyl]-4-[[2-(2-hydroxy-2-methylpropoxy)quinolin-6-yl]sulfonylamino]cyclohexane-1-carboxamide (CID 66710057) is N-[(1R)-1-(4-fluorophenyl)ethyl]-4-[[2-(2-hydroxy-2-methylpropoxy)quinolin-6-yl]sulfonylamino]cyclohexane-1-carboxamide.
What is the SMILES notation for N-[(1R)-1-(4-fluorophenyl)ethyl]-4-[[2-(2-hydroxy-2-methylpropoxy)quinolin-6-yl]sulfonylamino]cyclohexane-1-carboxamide?
The canonical SMILES for N-[(1R)-1-(4-fluorophenyl)ethyl]-4-[[2-(2-hydroxy-2-methylpropoxy)quinolin-6-yl]sulfonylamino]cyclohexane-1-carboxamide is C[C@@H](NC(=O)C1CCC(NS(=O)(=O)c2ccc3nc(OCC(C)(C)O)ccc3c2)CC1)c1ccc(F)cc1.
What is the InChIKey of N-[(1R)-1-(4-fluorophenyl)ethyl]-4-[[2-(2-hydroxy-2-methylpropoxy)quinolin-6-yl]sulfonylamino]cyclohexane-1-carboxamide?
The InChIKey is RQPAPKOKWPMGBZ-TWEIKEKHSA-N. The full InChI is InChI=1S/C28H34FN3O5S/c1-18(19-4-9-22(29)10-5-19)30-27(33)20-6-11-23(12-7-20)32-38(35,36)24-13-14-25-21(16-24)8-15-26(31-25)37-17-28(2,3)34/h4-5,8-10,13-16,18,20,23,32,34H,6-7,11-12,17H2,1-3H3,(H,30,33)/t18-,20?,23?/m1/s1.
What are the key properties of N-[(1R)-1-(4-fluorophenyl)ethyl]-4-[[2-(2-hydroxy-2-methylpropoxy)quinolin-6-yl]sulfonylamino]cyclohexane-1-carboxamide?
N-[(1R)-1-(4-fluorophenyl)ethyl]-4-[[2-(2-hydroxy-2-methylpropoxy)quinolin-6-yl]sulfonylamino]cyclohexane-1-carboxamide has a molecular weight of 543.66 g/mol, XLogP of 4.24, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(4-fluorophenyl)ethyl]-4-[[2-(2-hydroxy-2-methylpropoxy)quinolin-6-yl]sulfonylamino]cyclohexane-1-carboxamide is sourced from PubChem (CID 66710057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).