1-(4-tert-butylphenyl)sulfonyl-4-methoxy-4-methylazepane

C18H29NO3S — CID 25192736

IUPAC1-(4-tert-butylphenyl)sulfonyl-4-methoxy-4-methylazepane
SMILESCOC1(C)CCCN(S(=O)(=O)c2ccc(C(C)(C)C)cc2)CC1
InChIInChI=1S/C18H29NO3S/c1-17(2,3)15-7-9-16(10-8-15)23(20,21)19-13-6-11-18(4,22-5)12-14-19/h7-10H,6,11-14H2,1-5H3
InChIKeyVYFXHSXKRHXJND-UHFFFAOYSA-N
MW339.50 g/mol
LogP3.56
Rot. Bonds3

About 1-(4-tert-butylphenyl)sulfonyl-4-methoxy-4-methylazepane

1-(4-tert-butylphenyl)sulfonyl-4-methoxy-4-methylazepane (PubChem CID 25192736) has the molecular formula C18H29NO3S and a molecular weight of 339.50 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)sulfonyl-4-methoxy-4-methylazepane.

Molecular Properties

Compound Name1-(4-tert-butylphenyl)sulfonyl-4-methoxy-4-methylazepane
PubChem CID25192736
Molecular FormulaC18H29NO3S
Molecular Weight339.50 g/mol
Exact Mass339.19
IUPAC Name1-(4-tert-butylphenyl)sulfonyl-4-methoxy-4-methylazepane
SMILESCOC1(C)CCCN(S(=O)(=O)c2ccc(C(C)(C)C)cc2)CC1
InChIInChI=1S/C18H29NO3S/c1-17(2,3)15-7-9-16(10-8-15)23(20,21)19-13-6-11-18(4,22-5)12-14-19/h7-10H,6,11-14H2,1-5H3
InChIKeyVYFXHSXKRHXJND-UHFFFAOYSA-N
XLogP3.56
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.50
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-Tert-butylphenylsulfonyl)azepan-4-ol
CID 25192605
1-(4-Tert-butylphenylsulfonyl)-4-methoxyazepane
CID 25192606
1-(4-Tert-butylphenylsulfonyl)-4-methylazepan-4-ol
CID 25164121
1-(4-Tert-butylphenylsulfonyl)-4-methoxy-4-phenylazepane
CID 25192603
1-(4-Tert-butylphenylsulfonyl)-4-cyclopropylazepan-4-ol
CID 25192607
1-(4-Tert-butylphenylsulfonyl)-4-cyclopropyl-4-methoxyazepane
CID 25192737
4-Methoxy-1-(4-(2-methoxypropan-2-yl)phenylsulfonyl)-4-methylazepane
CID 25192870
2-(4-(4-Methoxy-4-methylazepan-1-ylsulfonyl)phenyl)propan-2-ol
CID 25192871
(E)-1-(4-tert-butylphenylsulfonyl)-4-phenyl-2,3,6,7-tetrahydro-1H-azepine
CID 25193008
(E)-1-(4-tert-butylphenylsulfonyl)-5-phenyl-2,3,4,7-tetrahydro-1H-azepine
CID 25193146
(1R,5S)-8-(4-tert-butylphenylsulfonyl)-3-methoxy-3-methyl-8-azabicyclo[3.2.1]octane
CID 25164133
1-((4-Methylphenyl)sulfonyl)azepane
CID 247211

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylphenyl)sulfonyl-4-methoxy-4-methylazepane?
The IUPAC name of 1-(4-tert-butylphenyl)sulfonyl-4-methoxy-4-methylazepane (CID 25192736) is 1-(4-tert-butylphenyl)sulfonyl-4-methoxy-4-methylazepane.
What is the SMILES notation for 1-(4-tert-butylphenyl)sulfonyl-4-methoxy-4-methylazepane?
The canonical SMILES for 1-(4-tert-butylphenyl)sulfonyl-4-methoxy-4-methylazepane is COC1(C)CCCN(S(=O)(=O)c2ccc(C(C)(C)C)cc2)CC1.
What is the InChIKey of 1-(4-tert-butylphenyl)sulfonyl-4-methoxy-4-methylazepane?
The InChIKey is VYFXHSXKRHXJND-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO3S/c1-17(2,3)15-7-9-16(10-8-15)23(20,21)19-13-6-11-18(4,22-5)12-14-19/h7-10H,6,11-14H2,1-5H3.
What are the key properties of 1-(4-tert-butylphenyl)sulfonyl-4-methoxy-4-methylazepane?
1-(4-tert-butylphenyl)sulfonyl-4-methoxy-4-methylazepane has a molecular weight of 339.50 g/mol, XLogP of 3.56, 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-methoxy-4-methylazepane is sourced from PubChem (CID 25192736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).