N-[2-[4-[(2-cyanophenyl)methoxy]phenyl]-2-hydroxycyclohexyl]propane-2-sulfonamide

C23H28N2O4S — CID 10180996

IUPACN-[2-[4-[(2-cyanophenyl)methoxy]phenyl]-2-hydroxycyclohexyl]propane-2-sulfonamide
SMILESCC(C)S(=O)(=O)NC1CCCCC1(O)c1ccc(OCc2ccccc2C#N)cc1
InChIInChI=1S/C23H28N2O4S/c1-17(2)30(27,28)25-22-9-5-6-14-23(22,26)20-10-12-21(13-11-20)29-16-19-8-4-3-7-18(19)15-24/h3-4,7-8,10-13,17,22,25-26H,5-6,9,14,16H2,1-2H3
InChIKeyLQBKXZNBRVHLGF-UHFFFAOYSA-N
MW428.55 g/mol
LogP3.60
Rot. Bonds7

About N-[2-[4-[(2-cyanophenyl)methoxy]phenyl]-2-hydroxycyclohexyl]propane-2-sulfonamide

N-[2-[4-[(2-cyanophenyl)methoxy]phenyl]-2-hydroxycyclohexyl]propane-2-sulfonamide (PubChem CID 10180996) has the molecular formula C23H28N2O4S and a molecular weight of 428.55 g/mol. Its IUPAC name is N-[2-[4-[(2-cyanophenyl)methoxy]phenyl]-2-hydroxycyclohexyl]propane-2-sulfonamide.

Molecular Properties

Compound NameN-[2-[4-[(2-cyanophenyl)methoxy]phenyl]-2-hydroxycyclohexyl]propane-2-sulfonamide
PubChem CID10180996
Molecular FormulaC23H28N2O4S
Molecular Weight428.55 g/mol
Exact Mass428.18
IUPAC NameN-[2-[4-[(2-cyanophenyl)methoxy]phenyl]-2-hydroxycyclohexyl]propane-2-sulfonamide
SMILESCC(C)S(=O)(=O)NC1CCCCC1(O)c1ccc(OCc2ccccc2C#N)cc1
InChIInChI=1S/C23H28N2O4S/c1-17(2)30(27,28)25-22-9-5-6-14-23(22,26)20-10-12-21(13-11-20)29-16-19-8-4-3-7-18(19)15-24/h3-4,7-8,10-13,17,22,25-26H,5-6,9,14,16H2,1-2H3
InChIKeyLQBKXZNBRVHLGF-UHFFFAOYSA-N
XLogP3.60
TPSA99.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.55
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[(2-cyanophenyl)methoxy]phenyl]-2-hydroxycyclohexyl]propane-2-sulfonamide?
The IUPAC name of N-[2-[4-[(2-cyanophenyl)methoxy]phenyl]-2-hydroxycyclohexyl]propane-2-sulfonamide (CID 10180996) is N-[2-[4-[(2-cyanophenyl)methoxy]phenyl]-2-hydroxycyclohexyl]propane-2-sulfonamide.
What is the SMILES notation for N-[2-[4-[(2-cyanophenyl)methoxy]phenyl]-2-hydroxycyclohexyl]propane-2-sulfonamide?
The canonical SMILES for N-[2-[4-[(2-cyanophenyl)methoxy]phenyl]-2-hydroxycyclohexyl]propane-2-sulfonamide is CC(C)S(=O)(=O)NC1CCCCC1(O)c1ccc(OCc2ccccc2C#N)cc1.
What is the InChIKey of N-[2-[4-[(2-cyanophenyl)methoxy]phenyl]-2-hydroxycyclohexyl]propane-2-sulfonamide?
The InChIKey is LQBKXZNBRVHLGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O4S/c1-17(2)30(27,28)25-22-9-5-6-14-23(22,26)20-10-12-21(13-11-20)29-16-19-8-4-3-7-18(19)15-24/h3-4,7-8,10-13,17,22,25-26H,5-6,9,14,16H2,1-2H3.
What are the key properties of N-[2-[4-[(2-cyanophenyl)methoxy]phenyl]-2-hydroxycyclohexyl]propane-2-sulfonamide?
N-[2-[4-[(2-cyanophenyl)methoxy]phenyl]-2-hydroxycyclohexyl]propane-2-sulfonamide has a molecular weight of 428.55 g/mol, XLogP of 3.60, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[(2-cyanophenyl)methoxy]phenyl]-2-hydroxycyclohexyl]propane-2-sulfonamide is sourced from PubChem (CID 10180996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).