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

C27H39FN2O5S2 — CID 18713919

IUPACN-[2-[4-[4-[2-[(4-fluorophenyl)methylsulfonylamino]ethyl]phenyl]-4-hydroxycyclohexyl]propyl]propane-2-sulfonamide
SMILESCC(CNS(=O)(=O)C(C)C)C1CCC(O)(c2ccc(CCNS(=O)(=O)Cc3ccc(F)cc3)cc2)CC1
InChIInChI=1S/C27H39FN2O5S2/c1-20(2)37(34,35)30-18-21(3)24-12-15-27(31,16-13-24)25-8-4-22(5-9-25)14-17-29-36(32,33)19-23-6-10-26(28)11-7-23/h4-11,20-21,24,29-31H,12-19H2,1-3H3
InChIKeyNAGHUMSHNBNDAB-UHFFFAOYSA-N
MW554.75 g/mol
LogP3.83
Rot. Bonds12

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

N-[2-[4-[4-[2-[(4-fluorophenyl)methylsulfonylamino]ethyl]phenyl]-4-hydroxycyclohexyl]propyl]propane-2-sulfonamide (PubChem CID 18713919) has the molecular formula C27H39FN2O5S2 and a molecular weight of 554.75 g/mol. Its IUPAC name is N-[2-[4-[4-[2-[(4-fluorophenyl)methylsulfonylamino]ethyl]phenyl]-4-hydroxycyclohexyl]propyl]propane-2-sulfonamide.

Molecular Properties

Compound NameN-[2-[4-[4-[2-[(4-fluorophenyl)methylsulfonylamino]ethyl]phenyl]-4-hydroxycyclohexyl]propyl]propane-2-sulfonamide
PubChem CID18713919
Molecular FormulaC27H39FN2O5S2
Molecular Weight554.75 g/mol
Exact Mass554.23
IUPAC NameN-[2-[4-[4-[2-[(4-fluorophenyl)methylsulfonylamino]ethyl]phenyl]-4-hydroxycyclohexyl]propyl]propane-2-sulfonamide
SMILESCC(CNS(=O)(=O)C(C)C)C1CCC(O)(c2ccc(CCNS(=O)(=O)Cc3ccc(F)cc3)cc2)CC1
InChIInChI=1S/C27H39FN2O5S2/c1-20(2)37(34,35)30-18-21(3)24-12-15-27(31,16-13-24)25-8-4-22(5-9-25)14-17-29-36(32,33)19-23-6-10-26(28)11-7-23/h4-11,20-21,24,29-31H,12-19H2,1-3H3
InChIKeyNAGHUMSHNBNDAB-UHFFFAOYSA-N
XLogP3.83
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.75
LogP ≤ 53.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[4-[2-[(4-fluorophenyl)methylsulfonylamino]ethyl]phenyl]-4-hydroxycyclohexyl]propyl]propane-2-sulfonamide?
The IUPAC name of N-[2-[4-[4-[2-[(4-fluorophenyl)methylsulfonylamino]ethyl]phenyl]-4-hydroxycyclohexyl]propyl]propane-2-sulfonamide (CID 18713919) is N-[2-[4-[4-[2-[(4-fluorophenyl)methylsulfonylamino]ethyl]phenyl]-4-hydroxycyclohexyl]propyl]propane-2-sulfonamide.
What is the SMILES notation for N-[2-[4-[4-[2-[(4-fluorophenyl)methylsulfonylamino]ethyl]phenyl]-4-hydroxycyclohexyl]propyl]propane-2-sulfonamide?
The canonical SMILES for N-[2-[4-[4-[2-[(4-fluorophenyl)methylsulfonylamino]ethyl]phenyl]-4-hydroxycyclohexyl]propyl]propane-2-sulfonamide is CC(CNS(=O)(=O)C(C)C)C1CCC(O)(c2ccc(CCNS(=O)(=O)Cc3ccc(F)cc3)cc2)CC1.
What is the InChIKey of N-[2-[4-[4-[2-[(4-fluorophenyl)methylsulfonylamino]ethyl]phenyl]-4-hydroxycyclohexyl]propyl]propane-2-sulfonamide?
The InChIKey is NAGHUMSHNBNDAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39FN2O5S2/c1-20(2)37(34,35)30-18-21(3)24-12-15-27(31,16-13-24)25-8-4-22(5-9-25)14-17-29-36(32,33)19-23-6-10-26(28)11-7-23/h4-11,20-21,24,29-31H,12-19H2,1-3H3.
What are the key properties of N-[2-[4-[4-[2-[(4-fluorophenyl)methylsulfonylamino]ethyl]phenyl]-4-hydroxycyclohexyl]propyl]propane-2-sulfonamide?
N-[2-[4-[4-[2-[(4-fluorophenyl)methylsulfonylamino]ethyl]phenyl]-4-hydroxycyclohexyl]propyl]propane-2-sulfonamide has a molecular weight of 554.75 g/mol, XLogP of 3.83, 12 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-[(4-fluorophenyl)methylsulfonylamino]ethyl]phenyl]-4-hydroxycyclohexyl]propyl]propane-2-sulfonamide is sourced from PubChem (CID 18713919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).