1-(4-methoxy-3-methylphenyl)sulfonyl-3-phenylazepane

C20H25NO3S — CID 90608635

IUPAC1-(4-methoxy-3-methylphenyl)sulfonyl-3-phenylazepane
SMILESCOc1ccc(S(=O)(=O)N2CCCCC(c3ccccc3)C2)cc1C
InChIInChI=1S/C20H25NO3S/c1-16-14-19(11-12-20(16)24-2)25(22,23)21-13-7-6-10-18(15-21)17-8-4-3-5-9-17/h3-5,8-9,11-12,14,18H,6-7,10,13,15H2,1-2H3
InChIKeyIFXNOEOVYJZJCD-UHFFFAOYSA-N
MW359.49 g/mol
LogP3.96
Rot. Bonds4

About 1-(4-methoxy-3-methylphenyl)sulfonyl-3-phenylazepane

1-(4-methoxy-3-methylphenyl)sulfonyl-3-phenylazepane (PubChem CID 90608635) has the molecular formula C20H25NO3S and a molecular weight of 359.49 g/mol. Its IUPAC name is 1-(4-methoxy-3-methylphenyl)sulfonyl-3-phenylazepane.

Molecular Properties

Compound Name1-(4-methoxy-3-methylphenyl)sulfonyl-3-phenylazepane
PubChem CID90608635
Molecular FormulaC20H25NO3S
Molecular Weight359.49 g/mol
Exact Mass359.16
IUPAC Name1-(4-methoxy-3-methylphenyl)sulfonyl-3-phenylazepane
SMILESCOc1ccc(S(=O)(=O)N2CCCCC(c3ccccc3)C2)cc1C
InChIInChI=1S/C20H25NO3S/c1-16-14-19(11-12-20(16)24-2)25(22,23)21-13-7-6-10-18(15-21)17-8-4-3-5-9-17/h3-5,8-9,11-12,14,18H,6-7,10,13,15H2,1-2H3
InChIKeyIFXNOEOVYJZJCD-UHFFFAOYSA-N
XLogP3.96
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.49
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(5-chloro-2-methoxyphenyl)sulfonyl-3-phenylazepane
CID 121146270
(3S)-1-(4-methoxy-3-methylphenyl)sulfonylpiperidin-3-amine
CID 93217040
2-[1-(4-methoxy-3-methylphenyl)sulfonylpiperidin-3-yl]-5-(2-methoxyphenyl)-1,3,4-oxadiazole
CID 132672869
1-(4-methoxy-3-methylphenyl)sulfonyl-3-(phenoxymethyl)piperidine
CID 110410419
(3R)-1-(4-methylphenyl)sulfonyl-3-phenylpiperidine
CID 134848114
methyl 4-(3-phenylazepan-1-yl)sulfonylbenzoate
CID 90608691
(3S,4R)-1-(4-methoxy-3-methylphenyl)sulfonyl-4-phenylpyrrolidin-3-amine;hydrochloride
CID 120766926
(3S)-N,N-dibenzyl-1-(4-methoxy-3-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 41301972
(3R)-N-(2-fluorophenyl)-1-(4-methoxy-3-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 41302559
1-[4-(3-phenylazepan-1-yl)sulfonylphenyl]ethanone
CID 90608668
N-cycloheptyl-1-(4-methoxy-3-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 2979454
1-[3-(3-phenylazepan-1-yl)sulfonylphenyl]ethanone
CID 90608667

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxy-3-methylphenyl)sulfonyl-3-phenylazepane?
The IUPAC name of 1-(4-methoxy-3-methylphenyl)sulfonyl-3-phenylazepane (CID 90608635) is 1-(4-methoxy-3-methylphenyl)sulfonyl-3-phenylazepane.
What is the SMILES notation for 1-(4-methoxy-3-methylphenyl)sulfonyl-3-phenylazepane?
The canonical SMILES for 1-(4-methoxy-3-methylphenyl)sulfonyl-3-phenylazepane is COc1ccc(S(=O)(=O)N2CCCCC(c3ccccc3)C2)cc1C.
What is the InChIKey of 1-(4-methoxy-3-methylphenyl)sulfonyl-3-phenylazepane?
The InChIKey is IFXNOEOVYJZJCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO3S/c1-16-14-19(11-12-20(16)24-2)25(22,23)21-13-7-6-10-18(15-21)17-8-4-3-5-9-17/h3-5,8-9,11-12,14,18H,6-7,10,13,15H2,1-2H3.
What are the key properties of 1-(4-methoxy-3-methylphenyl)sulfonyl-3-phenylazepane?
1-(4-methoxy-3-methylphenyl)sulfonyl-3-phenylazepane has a molecular weight of 359.49 g/mol, XLogP of 3.96, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxy-3-methylphenyl)sulfonyl-3-phenylazepane is sourced from PubChem (CID 90608635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).