[(2R)-2-(4-methoxyphenyl)azepan-1-yl]-(3-methylsulfonylphenyl)methanone

C21H25NO4S — CID 9361971

IUPAC[(2R)-2-(4-methoxyphenyl)azepan-1-yl]-(3-methylsulfonylphenyl)methanone
SMILESCOc1ccc([C@H]2CCCCCN2C(=O)c2cccc(S(C)(=O)=O)c2)cc1
InChIInChI=1S/C21H25NO4S/c1-26-18-12-10-16(11-13-18)20-9-4-3-5-14-22(20)21(23)17-7-6-8-19(15-17)27(2,24)25/h6-8,10-13,15,20H,3-5,9,14H2,1-2H3/t20-/m1/s1
InChIKeyYPCXHRROYVAMRN-HXUWFJFHSA-N
MW387.50 g/mol
LogP3.86
Rot. Bonds4

About [(2R)-2-(4-methoxyphenyl)azepan-1-yl]-(3-methylsulfonylphenyl)methanone

[(2R)-2-(4-methoxyphenyl)azepan-1-yl]-(3-methylsulfonylphenyl)methanone (PubChem CID 9361971) has the molecular formula C21H25NO4S and a molecular weight of 387.50 g/mol. Its IUPAC name is [(2R)-2-(4-methoxyphenyl)azepan-1-yl]-(3-methylsulfonylphenyl)methanone.

Molecular Properties

Compound Name[(2R)-2-(4-methoxyphenyl)azepan-1-yl]-(3-methylsulfonylphenyl)methanone
PubChem CID9361971
Molecular FormulaC21H25NO4S
Molecular Weight387.50 g/mol
Exact Mass387.15
IUPAC Name[(2R)-2-(4-methoxyphenyl)azepan-1-yl]-(3-methylsulfonylphenyl)methanone
SMILESCOc1ccc([C@H]2CCCCCN2C(=O)c2cccc(S(C)(=O)=O)c2)cc1
InChIInChI=1S/C21H25NO4S/c1-26-18-12-10-16(11-13-18)20-9-4-3-5-14-22(20)21(23)17-7-6-8-19(15-17)27(2,24)25/h6-8,10-13,15,20H,3-5,9,14H2,1-2H3/t20-/m1/s1
InChIKeyYPCXHRROYVAMRN-HXUWFJFHSA-N
XLogP3.86
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.50
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[2-(4-methoxyphenyl)pyrrolidine-1-carbonyl]-N-methylbenzenesulfonamide
CID 46421177
3-[(2S)-2-(4-methoxyphenyl)pyrrolidine-1-carbonyl]-N-methylbenzenesulfonamide
CID 26666637
N-[5-[(2R)-2-(4-methoxyphenyl)azepane-1-carbonyl]-2-methylphenyl]methanesulfonamide
CID 51933466
[(2R)-2-(4-methoxyphenyl)piperidin-1-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone
CID 97120424
4-[3-[2-(4-methoxyphenyl)pyrrolidine-1-carbonyl]phenyl]sulfonylpiperazin-2-one
CID 42947283
(2-chloro-5-methylsulfonylphenyl)-[2-(4-methoxyphenyl)pyrrolidin-1-yl]methanone
CID 78779298
5-[2-(4-methoxyphenyl)azepane-1-carbonyl]-2-methylbenzenesulfonamide
CID 78825743
[(2S)-2-(4-methoxyphenyl)azepan-1-yl]-(4-methoxy-3-pyrrolidin-1-ylsulfonylphenyl)methanone
CID 25433626
4-[(2R)-2-(4-methoxyphenyl)azepane-1-carbonyl]-N-propan-2-ylbenzenesulfonamide
CID 26996046
N-[3-[2-(4-methoxyphenyl)pyrrolidine-1-carbonyl]phenyl]cyclopropanecarboxamide
CID 51152058
[(2R)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-(3-methylsulfonylphenyl)methanone
CID 95569597
furan-3-yl-[2-(4-methoxyphenyl)azepan-1-yl]methanone
CID 51267049

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-(4-methoxyphenyl)azepan-1-yl]-(3-methylsulfonylphenyl)methanone?
The IUPAC name of [(2R)-2-(4-methoxyphenyl)azepan-1-yl]-(3-methylsulfonylphenyl)methanone (CID 9361971) is [(2R)-2-(4-methoxyphenyl)azepan-1-yl]-(3-methylsulfonylphenyl)methanone.
What is the SMILES notation for [(2R)-2-(4-methoxyphenyl)azepan-1-yl]-(3-methylsulfonylphenyl)methanone?
The canonical SMILES for [(2R)-2-(4-methoxyphenyl)azepan-1-yl]-(3-methylsulfonylphenyl)methanone is COc1ccc([C@H]2CCCCCN2C(=O)c2cccc(S(C)(=O)=O)c2)cc1.
What is the InChIKey of [(2R)-2-(4-methoxyphenyl)azepan-1-yl]-(3-methylsulfonylphenyl)methanone?
The InChIKey is YPCXHRROYVAMRN-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H25NO4S/c1-26-18-12-10-16(11-13-18)20-9-4-3-5-14-22(20)21(23)17-7-6-8-19(15-17)27(2,24)25/h6-8,10-13,15,20H,3-5,9,14H2,1-2H3/t20-/m1/s1.
What are the key properties of [(2R)-2-(4-methoxyphenyl)azepan-1-yl]-(3-methylsulfonylphenyl)methanone?
[(2R)-2-(4-methoxyphenyl)azepan-1-yl]-(3-methylsulfonylphenyl)methanone has a molecular weight of 387.50 g/mol, XLogP of 3.86, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-(4-methoxyphenyl)azepan-1-yl]-(3-methylsulfonylphenyl)methanone is sourced from PubChem (CID 9361971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).