1-(4-ethylphenyl)sulfonyl-4-phenylazepan-4-ol

C20H25NO3S — CID 25192457

IUPAC1-(4-ethylphenyl)sulfonyl-4-phenylazepan-4-ol
SMILESCCc1ccc(S(=O)(=O)N2CCCC(O)(c3ccccc3)CC2)cc1
InChIInChI=1S/C20H25NO3S/c1-2-17-9-11-19(12-10-17)25(23,24)21-15-6-13-20(22,14-16-21)18-7-4-3-5-8-18/h3-5,7-12,22H,2,6,13-16H2,1H3
InChIKeyBUVJJRPTSWXSAA-UHFFFAOYSA-N
MW359.49 g/mol
LogP3.31
Rot. Bonds4

About 1-(4-ethylphenyl)sulfonyl-4-phenylazepan-4-ol

1-(4-ethylphenyl)sulfonyl-4-phenylazepan-4-ol (PubChem CID 25192457) has the molecular formula C20H25NO3S and a molecular weight of 359.49 g/mol. Its IUPAC name is 1-(4-ethylphenyl)sulfonyl-4-phenylazepan-4-ol.

Molecular Properties

Compound Name1-(4-ethylphenyl)sulfonyl-4-phenylazepan-4-ol
PubChem CID25192457
Molecular FormulaC20H25NO3S
Molecular Weight359.49 g/mol
Exact Mass359.16
IUPAC Name1-(4-ethylphenyl)sulfonyl-4-phenylazepan-4-ol
SMILESCCc1ccc(S(=O)(=O)N2CCCC(O)(c3ccccc3)CC2)cc1
InChIInChI=1S/C20H25NO3S/c1-2-17-9-11-19(12-10-17)25(23,24)21-15-6-13-20(22,14-16-21)18-7-4-3-5-8-18/h3-5,7-12,22H,2,6,13-16H2,1H3
InChIKeyBUVJJRPTSWXSAA-UHFFFAOYSA-N
XLogP3.31
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.49
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-Chlorophenylsulfonyl)-4-phenylazepan-4-ol
CID 25192460
1,1,1-trifluoro-2-(4-((S)-2-methylpiperidin-1-ylsulfonyl)phenyl)propan-2-ol
CID 11609989
1-(4-Tert-butylphenylsulfonyl)-4-methylazepan-4-ol
CID 25164121
1-(4-Tert-butylphenylsulfonyl)-4-phenylazepan-4-ol
CID 25192456
1-(4-Tert-butylphenylsulfonyl)-4-methoxy-4-phenylazepane
CID 25192603
4-Methoxy-1-(4-(2-methoxypropan-2-yl)phenylsulfonyl)-4-methylazepane
CID 25192870
2-(4-(4-Methoxy-4-methylazepan-1-ylsulfonyl)phenyl)propan-2-ol
CID 25192871
4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-N,N-dipropylbenzenesulfonamide
CID 166472515
4-Phenyl-1-[2-(toluene-4-sulfonyl)-ethyl]-piperidin-4-ol
CID 605481
4-(4-Chlorophenyl)-1-(4-methylphenyl)sulfonylpiperidin-4-ol
CID 137418752
N-[(2S)-2-hydroxy-2-phenylpropyl]benzenesulfonamide
CID 3246205
N-(2-hydroxy-2-phenylpropyl)benzenesulfonamide
CID 242440

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethylphenyl)sulfonyl-4-phenylazepan-4-ol?
The IUPAC name of 1-(4-ethylphenyl)sulfonyl-4-phenylazepan-4-ol (CID 25192457) is 1-(4-ethylphenyl)sulfonyl-4-phenylazepan-4-ol.
What is the SMILES notation for 1-(4-ethylphenyl)sulfonyl-4-phenylazepan-4-ol?
The canonical SMILES for 1-(4-ethylphenyl)sulfonyl-4-phenylazepan-4-ol is CCc1ccc(S(=O)(=O)N2CCCC(O)(c3ccccc3)CC2)cc1.
What is the InChIKey of 1-(4-ethylphenyl)sulfonyl-4-phenylazepan-4-ol?
The InChIKey is BUVJJRPTSWXSAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO3S/c1-2-17-9-11-19(12-10-17)25(23,24)21-15-6-13-20(22,14-16-21)18-7-4-3-5-8-18/h3-5,7-12,22H,2,6,13-16H2,1H3.
What are the key properties of 1-(4-ethylphenyl)sulfonyl-4-phenylazepan-4-ol?
1-(4-ethylphenyl)sulfonyl-4-phenylazepan-4-ol has a molecular weight of 359.49 g/mol, XLogP of 3.31, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethylphenyl)sulfonyl-4-phenylazepan-4-ol is sourced from PubChem (CID 25192457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).