1-(4-tert-butylphenyl)sulfonyl-4-phenylazepan-4-ol

C22H29NO3S — CID 25192456

IUPAC1-(4-tert-butylphenyl)sulfonyl-4-phenylazepan-4-ol
SMILESCC(C)(C)c1ccc(S(=O)(=O)N2CCCC(O)(c3ccccc3)CC2)cc1
InChIInChI=1S/C22H29NO3S/c1-21(2,3)18-10-12-20(13-11-18)27(25,26)23-16-7-14-22(24,15-17-23)19-8-5-4-6-9-19/h4-6,8-13,24H,7,14-17H2,1-3H3
InChIKeyICDJUCYBESEOJP-UHFFFAOYSA-N
MW387.55 g/mol
LogP4.05
Rot. Bonds3

About 1-(4-tert-butylphenyl)sulfonyl-4-phenylazepan-4-ol

1-(4-tert-butylphenyl)sulfonyl-4-phenylazepan-4-ol (PubChem CID 25192456) has the molecular formula C22H29NO3S and a molecular weight of 387.55 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)sulfonyl-4-phenylazepan-4-ol.

Molecular Properties

Compound Name1-(4-tert-butylphenyl)sulfonyl-4-phenylazepan-4-ol
PubChem CID25192456
Molecular FormulaC22H29NO3S
Molecular Weight387.55 g/mol
Exact Mass387.19
IUPAC Name1-(4-tert-butylphenyl)sulfonyl-4-phenylazepan-4-ol
SMILESCC(C)(C)c1ccc(S(=O)(=O)N2CCCC(O)(c3ccccc3)CC2)cc1
InChIInChI=1S/C22H29NO3S/c1-21(2,3)18-10-12-20(13-11-18)27(25,26)23-16-7-14-22(24,15-17-23)19-8-5-4-6-9-19/h4-6,8-13,24H,7,14-17H2,1-3H3
InChIKeyICDJUCYBESEOJP-UHFFFAOYSA-N
XLogP4.05
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.55
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylphenyl)sulfonyl-4-phenylazepan-4-ol?
The IUPAC name of 1-(4-tert-butylphenyl)sulfonyl-4-phenylazepan-4-ol (CID 25192456) is 1-(4-tert-butylphenyl)sulfonyl-4-phenylazepan-4-ol.
What is the SMILES notation for 1-(4-tert-butylphenyl)sulfonyl-4-phenylazepan-4-ol?
The canonical SMILES for 1-(4-tert-butylphenyl)sulfonyl-4-phenylazepan-4-ol is CC(C)(C)c1ccc(S(=O)(=O)N2CCCC(O)(c3ccccc3)CC2)cc1.
What is the InChIKey of 1-(4-tert-butylphenyl)sulfonyl-4-phenylazepan-4-ol?
The InChIKey is ICDJUCYBESEOJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29NO3S/c1-21(2,3)18-10-12-20(13-11-18)27(25,26)23-16-7-14-22(24,15-17-23)19-8-5-4-6-9-19/h4-6,8-13,24H,7,14-17H2,1-3H3.
What are the key properties of 1-(4-tert-butylphenyl)sulfonyl-4-phenylazepan-4-ol?
1-(4-tert-butylphenyl)sulfonyl-4-phenylazepan-4-ol has a molecular weight of 387.55 g/mol, XLogP of 4.05, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylphenyl)sulfonyl-4-phenylazepan-4-ol is sourced from PubChem (CID 25192456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).