N-[(1S)-2-(4-methylphenyl)sulfonyl-1-phenylethoxy]-N-phenylbenzamide

C28H25NO4S — CID 162413855

IUPACN-[(1S)-2-(4-methylphenyl)sulfonyl-1-phenylethoxy]-N-phenylbenzamide
SMILESCc1ccc(S(=O)(=O)C[C@@H](ON(C(=O)c2ccccc2)c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C28H25NO4S/c1-22-17-19-26(20-18-22)34(31,32)21-27(23-11-5-2-6-12-23)33-29(25-15-9-4-10-16-25)28(30)24-13-7-3-8-14-24/h2-20,27H,21H2,1H3/t27-/m1/s1
InChIKeyBVUKEDJOEZJHNP-HHHXNRCGSA-N
MW471.58 g/mol
LogP5.79
Rot. Bonds8

About N-[(1S)-2-(4-methylphenyl)sulfonyl-1-phenylethoxy]-N-phenylbenzamide

N-[(1S)-2-(4-methylphenyl)sulfonyl-1-phenylethoxy]-N-phenylbenzamide (PubChem CID 162413855) has the molecular formula C28H25NO4S and a molecular weight of 471.58 g/mol. Its IUPAC name is N-[(1S)-2-(4-methylphenyl)sulfonyl-1-phenylethoxy]-N-phenylbenzamide.

Molecular Properties

Compound NameN-[(1S)-2-(4-methylphenyl)sulfonyl-1-phenylethoxy]-N-phenylbenzamide
PubChem CID162413855
Molecular FormulaC28H25NO4S
Molecular Weight471.58 g/mol
Exact Mass471.15
IUPAC NameN-[(1S)-2-(4-methylphenyl)sulfonyl-1-phenylethoxy]-N-phenylbenzamide
SMILESCc1ccc(S(=O)(=O)C[C@@H](ON(C(=O)c2ccccc2)c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C28H25NO4S/c1-22-17-19-26(20-18-22)34(31,32)21-27(23-11-5-2-6-12-23)33-29(25-15-9-4-10-16-25)28(30)24-13-7-3-8-14-24/h2-20,27H,21H2,1H3/t27-/m1/s1
InChIKeyBVUKEDJOEZJHNP-HHHXNRCGSA-N
XLogP5.79
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.58
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S,3S)-3-hydroxy-2-[(4-methylphenyl)sulfonylmethyl]-1-phenylbutan-1-one
CID 100989865
2-(4-methylphenyl)sulfonyl-N,N-diphenylacetamide
CID 3265558
(1R,2S)-3-(4-methylphenyl)sulfonyl-1,2-diphenylpropan-1-amine
CID 167596335
N-(2-hydroxy-2-phenylethyl)-N-(4-methylphenyl)sulfonylbenzamide
CID 102105772
2-hydroxy-1-[3-[(2R)-1-(4-methylphenyl)sulfonylpropan-2-yl]phenyl]ethanone
CID 58417517
4-methyl-N-[(2R)-1-oxo-1-phenylpropan-2-yl]-N-phenylbenzenesulfonamide
CID 92534233
N-methyl-3-(4-methylphenyl)sulfonyl-N-(1-phenylethyl)propanamide
CID 78799694
N-(4-butylphenyl)-N-(4-methylphenyl)sulfonylbenzamide
CID 19210617
[(2S,3S)-3-[(4-methylphenyl)sulfonylmethyl]-4-oxohexan-2-yl] acetate
CID 100989836
[(2S,3R)-3-[(4-methylphenyl)sulfonylmethyl]-4-oxohexan-2-yl] acetate
CID 100989837
(2S)-1-(4-methylphenyl)sulfonyl-3-phenylpropan-2-ol
CID 14640296
6-(4-methylphenyl)sulfonyl-1-phenylhexan-1-one
CID 5006205

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-(4-methylphenyl)sulfonyl-1-phenylethoxy]-N-phenylbenzamide?
The IUPAC name of N-[(1S)-2-(4-methylphenyl)sulfonyl-1-phenylethoxy]-N-phenylbenzamide (CID 162413855) is N-[(1S)-2-(4-methylphenyl)sulfonyl-1-phenylethoxy]-N-phenylbenzamide.
What is the SMILES notation for N-[(1S)-2-(4-methylphenyl)sulfonyl-1-phenylethoxy]-N-phenylbenzamide?
The canonical SMILES for N-[(1S)-2-(4-methylphenyl)sulfonyl-1-phenylethoxy]-N-phenylbenzamide is Cc1ccc(S(=O)(=O)C[C@@H](ON(C(=O)c2ccccc2)c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of N-[(1S)-2-(4-methylphenyl)sulfonyl-1-phenylethoxy]-N-phenylbenzamide?
The InChIKey is BVUKEDJOEZJHNP-HHHXNRCGSA-N. The full InChI is InChI=1S/C28H25NO4S/c1-22-17-19-26(20-18-22)34(31,32)21-27(23-11-5-2-6-12-23)33-29(25-15-9-4-10-16-25)28(30)24-13-7-3-8-14-24/h2-20,27H,21H2,1H3/t27-/m1/s1.
What are the key properties of N-[(1S)-2-(4-methylphenyl)sulfonyl-1-phenylethoxy]-N-phenylbenzamide?
N-[(1S)-2-(4-methylphenyl)sulfonyl-1-phenylethoxy]-N-phenylbenzamide has a molecular weight of 471.58 g/mol, XLogP of 5.79, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2-(4-methylphenyl)sulfonyl-1-phenylethoxy]-N-phenylbenzamide is sourced from PubChem (CID 162413855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).