N-[(1S,2S)-2-[ethyl(phenyl)phosphoryl]oxycyclohexyl]-4-methylbenzenesulfonamide

C21H28NO4PS — CID 134848300

IUPACN-[(1S,2S)-2-[ethyl(phenyl)phosphoryl]oxycyclohexyl]-4-methylbenzenesulfonamide
SMILESCC[P@@](=O)(O[C@H]1CCCC[C@@H]1NS(=O)(=O)c1ccc(C)cc1)c1ccccc1
InChIInChI=1S/C21H28NO4PS/c1-3-27(23,18-9-5-4-6-10-18)26-21-12-8-7-11-20(21)22-28(24,25)19-15-13-17(2)14-16-19/h4-6,9-10,13-16,20-22H,3,7-8,11-12H2,1-2H3/t20-,21-,27+/m0/s1
InChIKeyKZHRIFRHTGSDND-NOMHHCBYSA-N
MW421.50 g/mol
LogP4.22
Rot. Bonds7

About N-[(1S,2S)-2-[ethyl(phenyl)phosphoryl]oxycyclohexyl]-4-methylbenzenesulfonamide

N-[(1S,2S)-2-[ethyl(phenyl)phosphoryl]oxycyclohexyl]-4-methylbenzenesulfonamide (PubChem CID 134848300) has the molecular formula C21H28NO4PS and a molecular weight of 421.50 g/mol. Its IUPAC name is N-[(1S,2S)-2-[ethyl(phenyl)phosphoryl]oxycyclohexyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(1S,2S)-2-[ethyl(phenyl)phosphoryl]oxycyclohexyl]-4-methylbenzenesulfonamide
PubChem CID134848300
Molecular FormulaC21H28NO4PS
Molecular Weight421.50 g/mol
Exact Mass421.15
IUPAC NameN-[(1S,2S)-2-[ethyl(phenyl)phosphoryl]oxycyclohexyl]-4-methylbenzenesulfonamide
SMILESCC[P@@](=O)(O[C@H]1CCCC[C@@H]1NS(=O)(=O)c1ccc(C)cc1)c1ccccc1
InChIInChI=1S/C21H28NO4PS/c1-3-27(23,18-9-5-4-6-10-18)26-21-12-8-7-11-20(21)22-28(24,25)19-15-13-17(2)14-16-19/h4-6,9-10,13-16,20-22H,3,7-8,11-12H2,1-2H3/t20-,21-,27+/m0/s1
InChIKeyKZHRIFRHTGSDND-NOMHHCBYSA-N
XLogP4.22
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

N-[(1R,2R)-2-(4-methylanilino)cyclohexyl]benzenesulfonamide
CID 1121471
N-[(1S,2S)-2-aminocyclohexyl]-4-methylbenzenesulfonamide;benzene;ruthenium
CID 87792352
4-methyl-N-[(1R,2R)-2-prop-2-enoxycyclohexyl]benzenesulfonamide
CID 12032379
4-methyl-N-(2-prop-2-enoxycyclohexyl)benzenesulfonamide
CID 51355790
N-[(1R,2S,3R)-3-methoxy-2-phenylcyclohexyl]-4-methylbenzenesulfonamide
CID 101495725
[(1R,2R)-2-[(4-methylphenyl)sulfonylamino]cyclohexyl] (E)-3-phenylprop-2-enoate
CID 132517677
[(1R,2R)-2-[(4-methylphenyl)sulfonylamino]cyclohexyl] 4-methylbenzoate
CID 132517688
[(1S,2S)-2-[(4-methylphenyl)sulfonylamino]cyclohexyl] 2-chlorobenzoate
CID 102181251
N-[(1R,2R)-2-aminocyclohexyl]-4-methylbenzenesulfonamide;ruthenium;1,2-xylene
CID 87832086
benzyl N-[(1R,2R)-2-[(4-methylphenyl)sulfonylamino]cyclohexyl]carbamate
CID 50906329
N-[(1S,2R)-2-bromocyclohexyl]-4-methylbenzenesulfonamide
CID 134933905
4-methyl-N-[(1S,2S)-2-methylcyclohexyl]benzenesulfonamide
CID 11097522

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S)-2-[ethyl(phenyl)phosphoryl]oxycyclohexyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[(1S,2S)-2-[ethyl(phenyl)phosphoryl]oxycyclohexyl]-4-methylbenzenesulfonamide (CID 134848300) is N-[(1S,2S)-2-[ethyl(phenyl)phosphoryl]oxycyclohexyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[(1S,2S)-2-[ethyl(phenyl)phosphoryl]oxycyclohexyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[(1S,2S)-2-[ethyl(phenyl)phosphoryl]oxycyclohexyl]-4-methylbenzenesulfonamide is CC[P@@](=O)(O[C@H]1CCCC[C@@H]1NS(=O)(=O)c1ccc(C)cc1)c1ccccc1.
What is the InChIKey of N-[(1S,2S)-2-[ethyl(phenyl)phosphoryl]oxycyclohexyl]-4-methylbenzenesulfonamide?
The InChIKey is KZHRIFRHTGSDND-NOMHHCBYSA-N. The full InChI is InChI=1S/C21H28NO4PS/c1-3-27(23,18-9-5-4-6-10-18)26-21-12-8-7-11-20(21)22-28(24,25)19-15-13-17(2)14-16-19/h4-6,9-10,13-16,20-22H,3,7-8,11-12H2,1-2H3/t20-,21-,27+/m0/s1.
What are the key properties of N-[(1S,2S)-2-[ethyl(phenyl)phosphoryl]oxycyclohexyl]-4-methylbenzenesulfonamide?
N-[(1S,2S)-2-[ethyl(phenyl)phosphoryl]oxycyclohexyl]-4-methylbenzenesulfonamide has a molecular weight of 421.50 g/mol, XLogP of 4.22, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2S)-2-[ethyl(phenyl)phosphoryl]oxycyclohexyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 134848300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).