1-(4,5-dimethoxy-2-methylphenyl)sulfonylazepane

C15H23NO4S — CID 35287871

IUPAC1-(4,5-dimethoxy-2-methylphenyl)sulfonylazepane
SMILESCOc1cc(C)c(S(=O)(=O)N2CCCCCC2)cc1OC
InChIInChI=1S/C15H23NO4S/c1-12-10-13(19-2)14(20-3)11-15(12)21(17,18)16-8-6-4-5-7-9-16/h10-11H,4-9H2,1-3H3
InChIKeyKZVIICKNFWCLBZ-UHFFFAOYSA-N
MW313.42 g/mol
LogP2.58
Rot. Bonds4

About 1-(4,5-dimethoxy-2-methylphenyl)sulfonylazepane

1-(4,5-dimethoxy-2-methylphenyl)sulfonylazepane (PubChem CID 35287871) has the molecular formula C15H23NO4S and a molecular weight of 313.42 g/mol. Its IUPAC name is 1-(4,5-dimethoxy-2-methylphenyl)sulfonylazepane.

Molecular Properties

Compound Name1-(4,5-dimethoxy-2-methylphenyl)sulfonylazepane
PubChem CID35287871
Molecular FormulaC15H23NO4S
Molecular Weight313.42 g/mol
Exact Mass313.13
IUPAC Name1-(4,5-dimethoxy-2-methylphenyl)sulfonylazepane
SMILESCOc1cc(C)c(S(=O)(=O)N2CCCCCC2)cc1OC
InChIInChI=1S/C15H23NO4S/c1-12-10-13(19-2)14(20-3)11-15(12)21(17,18)16-8-6-4-5-7-9-16/h10-11H,4-9H2,1-3H3
InChIKeyKZVIICKNFWCLBZ-UHFFFAOYSA-N
XLogP2.58
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.42
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3,4-Dimethoxyphenyl)sulfonyl]-4-methylpiperidine
CID 761426
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-methoxy-N-methylbenzenesulfonamide
CID 2379320
1-(3,4-dimethoxyphenyl)sulfonyl-4-phenyl-3,6-dihydro-2H-pyridine
CID 8318784
N-[2-(3,4-dimethoxyphenyl)ethyl]-3,4-dimethoxy-N-methylbenzenesulfonamide
CID 40690968
N-[2-(3,4-dimethoxyphenyl)ethyl]-N,2-dimethylbenzenesulfonamide
CID 162663124
4,5-Dimethoxy-2-methylbenzene-1-sulfonyl chloride
CID 16791394
1-(4,5-Dimethoxy-2-methylphenyl)sulfonylpiperidine
CID 35287692
4-(4,5-Dimethoxy-2-methylphenyl)sulfonylmorpholine
CID 35290908
1-(3,3-Dimethoxybenzenesulfonyl)-3,5-dimethylpiperidine
CID 3151801
1-(5-Methoxy-2,4-dimethylphenyl)sulfonylazepane
CID 6471798
7,8-Dimethoxy-4,5-dihydro-1H-1lambda~6~,2-benzothiazepine-1,1,3(2H)-trione
CID 12328071
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylbenzenesulfonamide
CID 8894355

Frequently Asked Questions

What is the IUPAC name of 1-(4,5-dimethoxy-2-methylphenyl)sulfonylazepane?
The IUPAC name of 1-(4,5-dimethoxy-2-methylphenyl)sulfonylazepane (CID 35287871) is 1-(4,5-dimethoxy-2-methylphenyl)sulfonylazepane.
What is the SMILES notation for 1-(4,5-dimethoxy-2-methylphenyl)sulfonylazepane?
The canonical SMILES for 1-(4,5-dimethoxy-2-methylphenyl)sulfonylazepane is COc1cc(C)c(S(=O)(=O)N2CCCCCC2)cc1OC.
What is the InChIKey of 1-(4,5-dimethoxy-2-methylphenyl)sulfonylazepane?
The InChIKey is KZVIICKNFWCLBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO4S/c1-12-10-13(19-2)14(20-3)11-15(12)21(17,18)16-8-6-4-5-7-9-16/h10-11H,4-9H2,1-3H3.
What are the key properties of 1-(4,5-dimethoxy-2-methylphenyl)sulfonylazepane?
1-(4,5-dimethoxy-2-methylphenyl)sulfonylazepane has a molecular weight of 313.42 g/mol, XLogP of 2.58, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,5-dimethoxy-2-methylphenyl)sulfonylazepane is sourced from PubChem (CID 35287871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).