1-(4-tert-butylphenyl)sulfonyl-4-methoxyazepane

C17H27NO3S — CID 25192606

IUPAC1-(4-tert-butylphenyl)sulfonyl-4-methoxyazepane
SMILESCOC1CCCN(S(=O)(=O)c2ccc(C(C)(C)C)cc2)CC1
InChIInChI=1S/C17H27NO3S/c1-17(2,3)14-7-9-16(10-8-14)22(19,20)18-12-5-6-15(21-4)11-13-18/h7-10,15H,5-6,11-13H2,1-4H3
InChIKeyXPMSNNNCHQEDRB-UHFFFAOYSA-N
MW325.47 g/mol
LogP3.17
Rot. Bonds3

About 1-(4-tert-butylphenyl)sulfonyl-4-methoxyazepane

1-(4-tert-butylphenyl)sulfonyl-4-methoxyazepane (PubChem CID 25192606) has the molecular formula C17H27NO3S and a molecular weight of 325.47 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)sulfonyl-4-methoxyazepane.

Molecular Properties

Compound Name1-(4-tert-butylphenyl)sulfonyl-4-methoxyazepane
PubChem CID25192606
Molecular FormulaC17H27NO3S
Molecular Weight325.47 g/mol
Exact Mass325.17
IUPAC Name1-(4-tert-butylphenyl)sulfonyl-4-methoxyazepane
SMILESCOC1CCCN(S(=O)(=O)c2ccc(C(C)(C)C)cc2)CC1
InChIInChI=1S/C17H27NO3S/c1-17(2,3)14-7-9-16(10-8-14)22(19,20)18-12-5-6-15(21-4)11-13-18/h7-10,15H,5-6,11-13H2,1-4H3
InChIKeyXPMSNNNCHQEDRB-UHFFFAOYSA-N
XLogP3.17
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.47
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylphenyl)sulfonyl-4-methoxyazepane?
The IUPAC name of 1-(4-tert-butylphenyl)sulfonyl-4-methoxyazepane (CID 25192606) is 1-(4-tert-butylphenyl)sulfonyl-4-methoxyazepane.
What is the SMILES notation for 1-(4-tert-butylphenyl)sulfonyl-4-methoxyazepane?
The canonical SMILES for 1-(4-tert-butylphenyl)sulfonyl-4-methoxyazepane is COC1CCCN(S(=O)(=O)c2ccc(C(C)(C)C)cc2)CC1.
What is the InChIKey of 1-(4-tert-butylphenyl)sulfonyl-4-methoxyazepane?
The InChIKey is XPMSNNNCHQEDRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO3S/c1-17(2,3)14-7-9-16(10-8-14)22(19,20)18-12-5-6-15(21-4)11-13-18/h7-10,15H,5-6,11-13H2,1-4H3.
What are the key properties of 1-(4-tert-butylphenyl)sulfonyl-4-methoxyazepane?
1-(4-tert-butylphenyl)sulfonyl-4-methoxyazepane has a molecular weight of 325.47 g/mol, XLogP of 3.17, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylphenyl)sulfonyl-4-methoxyazepane is sourced from PubChem (CID 25192606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).