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

C19H29NO3S — CID 25192607

IUPAC1-(4-tert-butylphenyl)sulfonyl-4-cyclopropylazepan-4-ol
SMILESCC(C)(C)c1ccc(S(=O)(=O)N2CCCC(O)(C3CC3)CC2)cc1
InChIInChI=1S/C19H29NO3S/c1-18(2,3)15-7-9-17(10-8-15)24(22,23)20-13-4-11-19(21,12-14-20)16-5-6-16/h7-10,16,21H,4-6,11-14H2,1-3H3
InChIKeyFADBIJOEYIMLDD-UHFFFAOYSA-N
MW351.51 g/mol
LogP3.30
Rot. Bonds3

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

1-(4-tert-butylphenyl)sulfonyl-4-cyclopropylazepan-4-ol (PubChem CID 25192607) has the molecular formula C19H29NO3S and a molecular weight of 351.51 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)sulfonyl-4-cyclopropylazepan-4-ol.

Molecular Properties

Compound Name1-(4-tert-butylphenyl)sulfonyl-4-cyclopropylazepan-4-ol
PubChem CID25192607
Molecular FormulaC19H29NO3S
Molecular Weight351.51 g/mol
Exact Mass351.19
IUPAC Name1-(4-tert-butylphenyl)sulfonyl-4-cyclopropylazepan-4-ol
SMILESCC(C)(C)c1ccc(S(=O)(=O)N2CCCC(O)(C3CC3)CC2)cc1
InChIInChI=1S/C19H29NO3S/c1-18(2,3)15-7-9-17(10-8-15)24(22,23)20-13-4-11-19(21,12-14-20)16-5-6-16/h7-10,16,21H,4-6,11-14H2,1-3H3
InChIKeyFADBIJOEYIMLDD-UHFFFAOYSA-N
XLogP3.30
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.51
LogP ≤ 53.30
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-cyclopropylazepan-4-ol?
The IUPAC name of 1-(4-tert-butylphenyl)sulfonyl-4-cyclopropylazepan-4-ol (CID 25192607) is 1-(4-tert-butylphenyl)sulfonyl-4-cyclopropylazepan-4-ol.
What is the SMILES notation for 1-(4-tert-butylphenyl)sulfonyl-4-cyclopropylazepan-4-ol?
The canonical SMILES for 1-(4-tert-butylphenyl)sulfonyl-4-cyclopropylazepan-4-ol is CC(C)(C)c1ccc(S(=O)(=O)N2CCCC(O)(C3CC3)CC2)cc1.
What is the InChIKey of 1-(4-tert-butylphenyl)sulfonyl-4-cyclopropylazepan-4-ol?
The InChIKey is FADBIJOEYIMLDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29NO3S/c1-18(2,3)15-7-9-17(10-8-15)24(22,23)20-13-4-11-19(21,12-14-20)16-5-6-16/h7-10,16,21H,4-6,11-14H2,1-3H3.
What are the key properties of 1-(4-tert-butylphenyl)sulfonyl-4-cyclopropylazepan-4-ol?
1-(4-tert-butylphenyl)sulfonyl-4-cyclopropylazepan-4-ol has a molecular weight of 351.51 g/mol, XLogP of 3.30, 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-cyclopropylazepan-4-ol is sourced from PubChem (CID 25192607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).