N-cyclohexyl-6-(2-hydroxy-4-phenylbutyl)sulfanyl-N-methylpyridine-3-sulfonamide

C22H30N2O3S2 — CID 154861439

IUPACN-cyclohexyl-6-(2-hydroxy-4-phenylbutyl)sulfanyl-N-methylpyridine-3-sulfonamide
SMILESCN(C1CCCCC1)S(=O)(=O)c1ccc(SCC(O)CCc2ccccc2)nc1
InChIInChI=1S/C22H30N2O3S2/c1-24(19-10-6-3-7-11-19)29(26,27)21-14-15-22(23-16-21)28-17-20(25)13-12-18-8-4-2-5-9-18/h2,4-5,8-9,14-16,19-20,25H,3,6-7,10-13,17H2,1H3
InChIKeyKBGBYJGBHCTHSQ-UHFFFAOYSA-N
MW434.63 g/mol
LogP4.12
Rot. Bonds9

About N-cyclohexyl-6-(2-hydroxy-4-phenylbutyl)sulfanyl-N-methylpyridine-3-sulfonamide

N-cyclohexyl-6-(2-hydroxy-4-phenylbutyl)sulfanyl-N-methylpyridine-3-sulfonamide (PubChem CID 154861439) has the molecular formula C22H30N2O3S2 and a molecular weight of 434.63 g/mol. Its IUPAC name is N-cyclohexyl-6-(2-hydroxy-4-phenylbutyl)sulfanyl-N-methylpyridine-3-sulfonamide.

Molecular Properties

Compound NameN-cyclohexyl-6-(2-hydroxy-4-phenylbutyl)sulfanyl-N-methylpyridine-3-sulfonamide
PubChem CID154861439
Molecular FormulaC22H30N2O3S2
Molecular Weight434.63 g/mol
Exact Mass434.17
IUPAC NameN-cyclohexyl-6-(2-hydroxy-4-phenylbutyl)sulfanyl-N-methylpyridine-3-sulfonamide
SMILESCN(C1CCCCC1)S(=O)(=O)c1ccc(SCC(O)CCc2ccccc2)nc1
InChIInChI=1S/C22H30N2O3S2/c1-24(19-10-6-3-7-11-19)29(26,27)21-14-15-22(23-16-21)28-17-20(25)13-12-18-8-4-2-5-9-18/h2,4-5,8-9,14-16,19-20,25H,3,6-7,10-13,17H2,1H3
InChIKeyKBGBYJGBHCTHSQ-UHFFFAOYSA-N
XLogP4.12
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.63
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-6-(2-hydroxy-4-phenylbutyl)sulfanyl-N-methylpyridine-3-sulfonamide?
The IUPAC name of N-cyclohexyl-6-(2-hydroxy-4-phenylbutyl)sulfanyl-N-methylpyridine-3-sulfonamide (CID 154861439) is N-cyclohexyl-6-(2-hydroxy-4-phenylbutyl)sulfanyl-N-methylpyridine-3-sulfonamide.
What is the SMILES notation for N-cyclohexyl-6-(2-hydroxy-4-phenylbutyl)sulfanyl-N-methylpyridine-3-sulfonamide?
The canonical SMILES for N-cyclohexyl-6-(2-hydroxy-4-phenylbutyl)sulfanyl-N-methylpyridine-3-sulfonamide is CN(C1CCCCC1)S(=O)(=O)c1ccc(SCC(O)CCc2ccccc2)nc1.
What is the InChIKey of N-cyclohexyl-6-(2-hydroxy-4-phenylbutyl)sulfanyl-N-methylpyridine-3-sulfonamide?
The InChIKey is KBGBYJGBHCTHSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O3S2/c1-24(19-10-6-3-7-11-19)29(26,27)21-14-15-22(23-16-21)28-17-20(25)13-12-18-8-4-2-5-9-18/h2,4-5,8-9,14-16,19-20,25H,3,6-7,10-13,17H2,1H3.
What are the key properties of N-cyclohexyl-6-(2-hydroxy-4-phenylbutyl)sulfanyl-N-methylpyridine-3-sulfonamide?
N-cyclohexyl-6-(2-hydroxy-4-phenylbutyl)sulfanyl-N-methylpyridine-3-sulfonamide has a molecular weight of 434.63 g/mol, XLogP of 4.12, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-6-(2-hydroxy-4-phenylbutyl)sulfanyl-N-methylpyridine-3-sulfonamide is sourced from PubChem (CID 154861439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).