N-[2-[4-[4-[2-[2-(4-fluorophenyl)ethylsulfonylamino]ethyl]phenyl]-4-hydroxycyclohexyl]propyl]propane-2-sulfonamide

C28H41FN2O5S2 — CID 18713908

IUPACN-[2-[4-[4-[2-[2-(4-fluorophenyl)ethylsulfonylamino]ethyl]phenyl]-4-hydroxycyclohexyl]propyl]propane-2-sulfonamide
SMILESCC(CNS(=O)(=O)C(C)C)C1CCC(O)(c2ccc(CCNS(=O)(=O)CCc3ccc(F)cc3)cc2)CC1
InChIInChI=1S/C28H41FN2O5S2/c1-21(2)38(35,36)31-20-22(3)25-12-16-28(32,17-13-25)26-8-4-23(5-9-26)14-18-30-37(33,34)19-15-24-6-10-27(29)11-7-24/h4-11,21-22,25,30-32H,12-20H2,1-3H3
InChIKeyVOSRMQGVSQRWGN-UHFFFAOYSA-N
MW568.78 g/mol
LogP3.87
Rot. Bonds13

About N-[2-[4-[4-[2-[2-(4-fluorophenyl)ethylsulfonylamino]ethyl]phenyl]-4-hydroxycyclohexyl]propyl]propane-2-sulfonamide

N-[2-[4-[4-[2-[2-(4-fluorophenyl)ethylsulfonylamino]ethyl]phenyl]-4-hydroxycyclohexyl]propyl]propane-2-sulfonamide (PubChem CID 18713908) has the molecular formula C28H41FN2O5S2 and a molecular weight of 568.78 g/mol. Its IUPAC name is N-[2-[4-[4-[2-[2-(4-fluorophenyl)ethylsulfonylamino]ethyl]phenyl]-4-hydroxycyclohexyl]propyl]propane-2-sulfonamide.

Molecular Properties

Compound NameN-[2-[4-[4-[2-[2-(4-fluorophenyl)ethylsulfonylamino]ethyl]phenyl]-4-hydroxycyclohexyl]propyl]propane-2-sulfonamide
PubChem CID18713908
Molecular FormulaC28H41FN2O5S2
Molecular Weight568.78 g/mol
Exact Mass568.24
IUPAC NameN-[2-[4-[4-[2-[2-(4-fluorophenyl)ethylsulfonylamino]ethyl]phenyl]-4-hydroxycyclohexyl]propyl]propane-2-sulfonamide
SMILESCC(CNS(=O)(=O)C(C)C)C1CCC(O)(c2ccc(CCNS(=O)(=O)CCc3ccc(F)cc3)cc2)CC1
InChIInChI=1S/C28H41FN2O5S2/c1-21(2)38(35,36)31-20-22(3)25-12-16-28(32,17-13-25)26-8-4-23(5-9-26)14-18-30-37(33,34)19-15-24-6-10-27(29)11-7-24/h4-11,21-22,25,30-32H,12-20H2,1-3H3
InChIKeyVOSRMQGVSQRWGN-UHFFFAOYSA-N
XLogP3.87
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.78
LogP ≤ 53.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-fluorophenyl)-N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)methanesulfonamide
CID 71781996
(R)-2-(4-biphenylyl)-1-(m-fluorophenylsulfonylamino)-2-propanol
CID 96351487
(R)-2-(4-biphenylyl)-1-[(p-fluorophenyl)methylsulfonylamino]-2-propanol
CID 96351493
(s)-N-(1-hydroxy-1,1-bis(4-(trifluoromethyl)phenyl)propan-2-yl)methanesulfonamide
CID 129882786
(s)-N-(1,1-bis(4-fluorophenyl)-1-hydroxy-3-phenylpropan-2-yl)methanesulfonamide
CID 129884049
(s)-N-(1,1-bis(4-fluorophenyl)-1-hydroxy-4-methylpentan-2-yl)methanesulfonamide
CID 129884111
(s)-N-(1,1-bis(4-fluorophenyl)-1-hydroxy-3-methylbutan-2-yl)methanesulfonamide
CID 129884115
(s)-N-(1,1-bis(4-fluorophenyl)-1-hydroxypropan-2-yl)methanesulfonamide
CID 129884194
N-(2-hydroxy-2-phenylpropyl)-1-(m-tolyl)methanesulfonamide
CID 56765378
(R)-2-(4-biphenylyl)-1-(phenethylsulfonylamino)-2-propanol
CID 96351489
2-phenyl-N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)ethanesulfonamide
CID 56764226
N-(2-([1,1'-biphenyl]-4-yl)-2-hydroxypropyl)-3-fluorobenzenesulfonamide
CID 71781833

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[4-[2-[2-(4-fluorophenyl)ethylsulfonylamino]ethyl]phenyl]-4-hydroxycyclohexyl]propyl]propane-2-sulfonamide?
The IUPAC name of N-[2-[4-[4-[2-[2-(4-fluorophenyl)ethylsulfonylamino]ethyl]phenyl]-4-hydroxycyclohexyl]propyl]propane-2-sulfonamide (CID 18713908) is N-[2-[4-[4-[2-[2-(4-fluorophenyl)ethylsulfonylamino]ethyl]phenyl]-4-hydroxycyclohexyl]propyl]propane-2-sulfonamide.
What is the SMILES notation for N-[2-[4-[4-[2-[2-(4-fluorophenyl)ethylsulfonylamino]ethyl]phenyl]-4-hydroxycyclohexyl]propyl]propane-2-sulfonamide?
The canonical SMILES for N-[2-[4-[4-[2-[2-(4-fluorophenyl)ethylsulfonylamino]ethyl]phenyl]-4-hydroxycyclohexyl]propyl]propane-2-sulfonamide is CC(CNS(=O)(=O)C(C)C)C1CCC(O)(c2ccc(CCNS(=O)(=O)CCc3ccc(F)cc3)cc2)CC1.
What is the InChIKey of N-[2-[4-[4-[2-[2-(4-fluorophenyl)ethylsulfonylamino]ethyl]phenyl]-4-hydroxycyclohexyl]propyl]propane-2-sulfonamide?
The InChIKey is VOSRMQGVSQRWGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41FN2O5S2/c1-21(2)38(35,36)31-20-22(3)25-12-16-28(32,17-13-25)26-8-4-23(5-9-26)14-18-30-37(33,34)19-15-24-6-10-27(29)11-7-24/h4-11,21-22,25,30-32H,12-20H2,1-3H3.
What are the key properties of N-[2-[4-[4-[2-[2-(4-fluorophenyl)ethylsulfonylamino]ethyl]phenyl]-4-hydroxycyclohexyl]propyl]propane-2-sulfonamide?
N-[2-[4-[4-[2-[2-(4-fluorophenyl)ethylsulfonylamino]ethyl]phenyl]-4-hydroxycyclohexyl]propyl]propane-2-sulfonamide has a molecular weight of 568.78 g/mol, XLogP of 3.87, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[4-[2-[2-(4-fluorophenyl)ethylsulfonylamino]ethyl]phenyl]-4-hydroxycyclohexyl]propyl]propane-2-sulfonamide is sourced from PubChem (CID 18713908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).