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

C20H31NO3S — CID 25192737

IUPAC1-(4-tert-butylphenyl)sulfonyl-4-cyclopropyl-4-methoxyazepane
SMILESCOC1(C2CC2)CCCN(S(=O)(=O)c2ccc(C(C)(C)C)cc2)CC1
InChIInChI=1S/C20H31NO3S/c1-19(2,3)16-8-10-18(11-9-16)25(22,23)21-14-5-12-20(24-4,13-15-21)17-6-7-17/h8-11,17H,5-7,12-15H2,1-4H3
InChIKeyGQUJPMOPVZJMPA-UHFFFAOYSA-N
MW365.54 g/mol
LogP3.95
Rot. Bonds4

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

1-(4-tert-butylphenyl)sulfonyl-4-cyclopropyl-4-methoxyazepane (PubChem CID 25192737) has the molecular formula C20H31NO3S and a molecular weight of 365.54 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)sulfonyl-4-cyclopropyl-4-methoxyazepane.

Molecular Properties

Compound Name1-(4-tert-butylphenyl)sulfonyl-4-cyclopropyl-4-methoxyazepane
PubChem CID25192737
Molecular FormulaC20H31NO3S
Molecular Weight365.54 g/mol
Exact Mass365.20
IUPAC Name1-(4-tert-butylphenyl)sulfonyl-4-cyclopropyl-4-methoxyazepane
SMILESCOC1(C2CC2)CCCN(S(=O)(=O)c2ccc(C(C)(C)C)cc2)CC1
InChIInChI=1S/C20H31NO3S/c1-19(2,3)16-8-10-18(11-9-16)25(22,23)21-14-5-12-20(24-4,13-15-21)17-6-7-17/h8-11,17H,5-7,12-15H2,1-4H3
InChIKeyGQUJPMOPVZJMPA-UHFFFAOYSA-N
XLogP3.95
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.54
LogP ≤ 53.95
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-cyclopropyl-4-methoxyazepane?
The IUPAC name of 1-(4-tert-butylphenyl)sulfonyl-4-cyclopropyl-4-methoxyazepane (CID 25192737) is 1-(4-tert-butylphenyl)sulfonyl-4-cyclopropyl-4-methoxyazepane.
What is the SMILES notation for 1-(4-tert-butylphenyl)sulfonyl-4-cyclopropyl-4-methoxyazepane?
The canonical SMILES for 1-(4-tert-butylphenyl)sulfonyl-4-cyclopropyl-4-methoxyazepane is COC1(C2CC2)CCCN(S(=O)(=O)c2ccc(C(C)(C)C)cc2)CC1.
What is the InChIKey of 1-(4-tert-butylphenyl)sulfonyl-4-cyclopropyl-4-methoxyazepane?
The InChIKey is GQUJPMOPVZJMPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31NO3S/c1-19(2,3)16-8-10-18(11-9-16)25(22,23)21-14-5-12-20(24-4,13-15-21)17-6-7-17/h8-11,17H,5-7,12-15H2,1-4H3.
What are the key properties of 1-(4-tert-butylphenyl)sulfonyl-4-cyclopropyl-4-methoxyazepane?
1-(4-tert-butylphenyl)sulfonyl-4-cyclopropyl-4-methoxyazepane has a molecular weight of 365.54 g/mol, XLogP of 3.95, 4 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-cyclopropyl-4-methoxyazepane is sourced from PubChem (CID 25192737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).