[(2S)-2-(4-methoxyphenyl)azepan-1-yl]-(4-methoxy-3-pyrrolidin-1-ylsulfonylphenyl)methanone

C25H32N2O5S — CID 25433626

IUPAC[(2S)-2-(4-methoxyphenyl)azepan-1-yl]-(4-methoxy-3-pyrrolidin-1-ylsulfonylphenyl)methanone
SMILESCOc1ccc([C@@H]2CCCCCN2C(=O)c2ccc(OC)c(S(=O)(=O)N3CCCC3)c2)cc1
InChIInChI=1S/C25H32N2O5S/c1-31-21-12-9-19(10-13-21)22-8-4-3-5-17-27(22)25(28)20-11-14-23(32-2)24(18-20)33(29,30)26-15-6-7-16-26/h9-14,18,22H,3-8,15-17H2,1-2H3/t22-/m0/s1
InChIKeyMJBDPXPOMMBUST-QFIPXVFZSA-N
MW472.61 g/mol
LogP4.25
Rot. Bonds6

About [(2S)-2-(4-methoxyphenyl)azepan-1-yl]-(4-methoxy-3-pyrrolidin-1-ylsulfonylphenyl)methanone

[(2S)-2-(4-methoxyphenyl)azepan-1-yl]-(4-methoxy-3-pyrrolidin-1-ylsulfonylphenyl)methanone (PubChem CID 25433626) has the molecular formula C25H32N2O5S and a molecular weight of 472.61 g/mol. Its IUPAC name is [(2S)-2-(4-methoxyphenyl)azepan-1-yl]-(4-methoxy-3-pyrrolidin-1-ylsulfonylphenyl)methanone.

Molecular Properties

Compound Name[(2S)-2-(4-methoxyphenyl)azepan-1-yl]-(4-methoxy-3-pyrrolidin-1-ylsulfonylphenyl)methanone
PubChem CID25433626
Molecular FormulaC25H32N2O5S
Molecular Weight472.61 g/mol
Exact Mass472.20
IUPAC Name[(2S)-2-(4-methoxyphenyl)azepan-1-yl]-(4-methoxy-3-pyrrolidin-1-ylsulfonylphenyl)methanone
SMILESCOc1ccc([C@@H]2CCCCCN2C(=O)c2ccc(OC)c(S(=O)(=O)N3CCCC3)c2)cc1
InChIInChI=1S/C25H32N2O5S/c1-31-21-12-9-19(10-13-21)22-8-4-3-5-17-27(22)25(28)20-11-14-23(32-2)24(18-20)33(29,30)26-15-6-7-16-26/h9-14,18,22H,3-8,15-17H2,1-2H3/t22-/m0/s1
InChIKeyMJBDPXPOMMBUST-QFIPXVFZSA-N
XLogP4.25
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.61
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R)-2-(3-methoxyphenyl)pyrrolidin-1-yl]-(4-methoxy-3-pyrrolidin-1-ylsulfonylphenyl)methanone
CID 42202447
5-[2-(4-methoxyphenyl)azepane-1-carbonyl]-2-methylbenzenesulfonamide
CID 78825743
(4-chloro-3-piperidin-1-ylsulfonylphenyl)-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methanone
CID 26682208
[4-(difluoromethoxy)-3-methoxyphenyl]-[(2R)-2-(4-methoxyphenyl)azepan-1-yl]methanone
CID 31796792
(4-methoxy-3-pyrrolidin-1-ylsulfonylphenyl)-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]methanone
CID 26189014
[2-(4-methylphenyl)pyrrolidin-1-yl]-(4-methyl-3-piperidin-1-ylsulfonylphenyl)methanone
CID 55551826
[(2R)-2-(4-methoxyphenyl)azepan-1-yl]-(3-methylsulfonylphenyl)methanone
CID 9361971
N-[5-[(2R)-2-(4-methoxyphenyl)azepane-1-carbonyl]-2-methylphenyl]methanesulfonamide
CID 51933466
[2-(4-methoxyphenyl)azepan-1-yl]-(5-pyrrolidin-1-ylsulfonylfuran-2-yl)methanone
CID 47026608
(2,4-dimethoxyphenyl)-[2-(4-methoxyphenyl)azepan-1-yl]methanone
CID 55440342
2-methoxy-N,N-dimethyl-5-[2-(4-methylphenyl)pyrrolidine-1-carbonyl]benzenesulfonamide
CID 55551505
(4-methoxy-3-nitrophenyl)-[2-(4-methoxyphenyl)pyrrolidin-1-yl]methanone
CID 51253887

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-(4-methoxyphenyl)azepan-1-yl]-(4-methoxy-3-pyrrolidin-1-ylsulfonylphenyl)methanone?
The IUPAC name of [(2S)-2-(4-methoxyphenyl)azepan-1-yl]-(4-methoxy-3-pyrrolidin-1-ylsulfonylphenyl)methanone (CID 25433626) is [(2S)-2-(4-methoxyphenyl)azepan-1-yl]-(4-methoxy-3-pyrrolidin-1-ylsulfonylphenyl)methanone.
What is the SMILES notation for [(2S)-2-(4-methoxyphenyl)azepan-1-yl]-(4-methoxy-3-pyrrolidin-1-ylsulfonylphenyl)methanone?
The canonical SMILES for [(2S)-2-(4-methoxyphenyl)azepan-1-yl]-(4-methoxy-3-pyrrolidin-1-ylsulfonylphenyl)methanone is COc1ccc([C@@H]2CCCCCN2C(=O)c2ccc(OC)c(S(=O)(=O)N3CCCC3)c2)cc1.
What is the InChIKey of [(2S)-2-(4-methoxyphenyl)azepan-1-yl]-(4-methoxy-3-pyrrolidin-1-ylsulfonylphenyl)methanone?
The InChIKey is MJBDPXPOMMBUST-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H32N2O5S/c1-31-21-12-9-19(10-13-21)22-8-4-3-5-17-27(22)25(28)20-11-14-23(32-2)24(18-20)33(29,30)26-15-6-7-16-26/h9-14,18,22H,3-8,15-17H2,1-2H3/t22-/m0/s1.
What are the key properties of [(2S)-2-(4-methoxyphenyl)azepan-1-yl]-(4-methoxy-3-pyrrolidin-1-ylsulfonylphenyl)methanone?
[(2S)-2-(4-methoxyphenyl)azepan-1-yl]-(4-methoxy-3-pyrrolidin-1-ylsulfonylphenyl)methanone has a molecular weight of 472.61 g/mol, XLogP of 4.25, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-(4-methoxyphenyl)azepan-1-yl]-(4-methoxy-3-pyrrolidin-1-ylsulfonylphenyl)methanone is sourced from PubChem (CID 25433626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).