1-(4-tert-butylphenyl)sulfonylazepan-4-ol

C16H25NO3S — CID 25192605

IUPAC1-(4-tert-butylphenyl)sulfonylazepan-4-ol
SMILESCC(C)(C)c1ccc(S(=O)(=O)N2CCCC(O)CC2)cc1
InChIInChI=1S/C16H25NO3S/c1-16(2,3)13-6-8-15(9-7-13)21(19,20)17-11-4-5-14(18)10-12-17/h6-9,14,18H,4-5,10-12H2,1-3H3
InChIKeyGHPTYGKGUJYMFW-UHFFFAOYSA-N
MW311.45 g/mol
LogP2.52
Rot. Bonds2

About 1-(4-tert-butylphenyl)sulfonylazepan-4-ol

1-(4-tert-butylphenyl)sulfonylazepan-4-ol (PubChem CID 25192605) has the molecular formula C16H25NO3S and a molecular weight of 311.45 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)sulfonylazepan-4-ol.

Molecular Properties

Compound Name1-(4-tert-butylphenyl)sulfonylazepan-4-ol
PubChem CID25192605
Molecular FormulaC16H25NO3S
Molecular Weight311.45 g/mol
Exact Mass311.16
IUPAC Name1-(4-tert-butylphenyl)sulfonylazepan-4-ol
SMILESCC(C)(C)c1ccc(S(=O)(=O)N2CCCC(O)CC2)cc1
InChIInChI=1S/C16H25NO3S/c1-16(2,3)13-6-8-15(9-7-13)21(19,20)17-11-4-5-14(18)10-12-17/h6-9,14,18H,4-5,10-12H2,1-3H3
InChIKeyGHPTYGKGUJYMFW-UHFFFAOYSA-N
XLogP2.52
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.45
LogP ≤ 52.52
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)sulfonylazepan-4-ol?
The IUPAC name of 1-(4-tert-butylphenyl)sulfonylazepan-4-ol (CID 25192605) is 1-(4-tert-butylphenyl)sulfonylazepan-4-ol.
What is the SMILES notation for 1-(4-tert-butylphenyl)sulfonylazepan-4-ol?
The canonical SMILES for 1-(4-tert-butylphenyl)sulfonylazepan-4-ol is CC(C)(C)c1ccc(S(=O)(=O)N2CCCC(O)CC2)cc1.
What is the InChIKey of 1-(4-tert-butylphenyl)sulfonylazepan-4-ol?
The InChIKey is GHPTYGKGUJYMFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO3S/c1-16(2,3)13-6-8-15(9-7-13)21(19,20)17-11-4-5-14(18)10-12-17/h6-9,14,18H,4-5,10-12H2,1-3H3.
What are the key properties of 1-(4-tert-butylphenyl)sulfonylazepan-4-ol?
1-(4-tert-butylphenyl)sulfonylazepan-4-ol has a molecular weight of 311.45 g/mol, XLogP of 2.52, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylphenyl)sulfonylazepan-4-ol is sourced from PubChem (CID 25192605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).