methyl 4-(3-phenylazepan-1-yl)sulfonylbenzoate

C20H23NO4S — CID 90608691

IUPACmethyl 4-(3-phenylazepan-1-yl)sulfonylbenzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)N2CCCCC(c3ccccc3)C2)cc1
InChIInChI=1S/C20H23NO4S/c1-25-20(22)17-10-12-19(13-11-17)26(23,24)21-14-6-5-9-18(15-21)16-7-3-2-4-8-16/h2-4,7-8,10-13,18H,5-6,9,14-15H2,1H3
InChIKeyMNXFFJBRLQTQAA-UHFFFAOYSA-N
MW373.47 g/mol
LogP3.43
Rot. Bonds4

About methyl 4-(3-phenylazepan-1-yl)sulfonylbenzoate

methyl 4-(3-phenylazepan-1-yl)sulfonylbenzoate (PubChem CID 90608691) has the molecular formula C20H23NO4S and a molecular weight of 373.47 g/mol. Its IUPAC name is methyl 4-(3-phenylazepan-1-yl)sulfonylbenzoate.

Molecular Properties

Compound Namemethyl 4-(3-phenylazepan-1-yl)sulfonylbenzoate
PubChem CID90608691
Molecular FormulaC20H23NO4S
Molecular Weight373.47 g/mol
Exact Mass373.13
IUPAC Namemethyl 4-(3-phenylazepan-1-yl)sulfonylbenzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)N2CCCCC(c3ccccc3)C2)cc1
InChIInChI=1S/C20H23NO4S/c1-25-20(22)17-10-12-19(13-11-17)26(23,24)21-14-6-5-9-18(15-21)16-7-3-2-4-8-16/h2-4,7-8,10-13,18H,5-6,9,14-15H2,1H3
InChIKeyMNXFFJBRLQTQAA-UHFFFAOYSA-N
XLogP3.43
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.47
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(3-phenylazepan-1-yl)sulfonylphenyl]ethanone
CID 90608668
methyl 4-piperidin-1-ylsulfonylbenzoate
CID 1428549
1-[4-(3-phenylpyrrolidin-1-yl)sulfonylphenyl]ethanone
CID 51055236
(3R)-1-(4-methylphenyl)sulfonyl-3-phenylpiperidine
CID 134848114
1-[3-(3-phenylazepan-1-yl)sulfonylphenyl]ethanone
CID 90608667
1-(4-methoxy-3-methylphenyl)sulfonyl-3-phenylazepane
CID 90608635
methyl 4-[(3R)-3-(1-propan-2-ylbenzimidazol-2-yl)piperidin-1-yl]sulfonylbenzoate
CID 96528741
N,N-dimethyl-4-[(3S)-3-phenylpiperidin-1-yl]sulfonylbenzenesulfonamide
CID 51686303
methyl 4-(3,9-diazabicyclo[4.2.1]nonan-3-ylsulfonyl)benzoate
CID 119989263
methyl 4-[3-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]sulfonylbenzoate
CID 90542621
methyl 4-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]sulfonylbenzoate
CID 120766596
N-[(1R,2R)-2-methylcyclohexyl]-4-[(3R)-3-phenylpiperidin-1-yl]sulfonylbenzenesulfonamide
CID 51716707

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-phenylazepan-1-yl)sulfonylbenzoate?
The IUPAC name of methyl 4-(3-phenylazepan-1-yl)sulfonylbenzoate (CID 90608691) is methyl 4-(3-phenylazepan-1-yl)sulfonylbenzoate.
What is the SMILES notation for methyl 4-(3-phenylazepan-1-yl)sulfonylbenzoate?
The canonical SMILES for methyl 4-(3-phenylazepan-1-yl)sulfonylbenzoate is COC(=O)c1ccc(S(=O)(=O)N2CCCCC(c3ccccc3)C2)cc1.
What is the InChIKey of methyl 4-(3-phenylazepan-1-yl)sulfonylbenzoate?
The InChIKey is MNXFFJBRLQTQAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO4S/c1-25-20(22)17-10-12-19(13-11-17)26(23,24)21-14-6-5-9-18(15-21)16-7-3-2-4-8-16/h2-4,7-8,10-13,18H,5-6,9,14-15H2,1H3.
What are the key properties of methyl 4-(3-phenylazepan-1-yl)sulfonylbenzoate?
methyl 4-(3-phenylazepan-1-yl)sulfonylbenzoate has a molecular weight of 373.47 g/mol, XLogP of 3.43, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3-phenylazepan-1-yl)sulfonylbenzoate is sourced from PubChem (CID 90608691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).