4-[3-[[(2R)-2-(4-methoxyphenyl)azepan-1-yl]methyl]phenyl]sulfonylmorpholine

C24H32N2O4S — CID 25482649

IUPAC4-[3-[[(2R)-2-(4-methoxyphenyl)azepan-1-yl]methyl]phenyl]sulfonylmorpholine
SMILESCOc1ccc([C@H]2CCCCCN2Cc2cccc(S(=O)(=O)N3CCOCC3)c2)cc1
InChIInChI=1S/C24H32N2O4S/c1-29-22-11-9-21(10-12-22)24-8-3-2-4-13-25(24)19-20-6-5-7-23(18-20)31(27,28)26-14-16-30-17-15-26/h5-7,9-12,18,24H,2-4,8,13-17,19H2,1H3/t24-/m1/s1
InChIKeyGWMZYLIVAVXMJO-XMMPIXPASA-N
MW444.60 g/mol
LogP3.83
Rot. Bonds6

About 4-[3-[[(2R)-2-(4-methoxyphenyl)azepan-1-yl]methyl]phenyl]sulfonylmorpholine

4-[3-[[(2R)-2-(4-methoxyphenyl)azepan-1-yl]methyl]phenyl]sulfonylmorpholine (PubChem CID 25482649) has the molecular formula C24H32N2O4S and a molecular weight of 444.60 g/mol. Its IUPAC name is 4-[3-[[(2R)-2-(4-methoxyphenyl)azepan-1-yl]methyl]phenyl]sulfonylmorpholine.

Molecular Properties

Compound Name4-[3-[[(2R)-2-(4-methoxyphenyl)azepan-1-yl]methyl]phenyl]sulfonylmorpholine
PubChem CID25482649
Molecular FormulaC24H32N2O4S
Molecular Weight444.60 g/mol
Exact Mass444.21
IUPAC Name4-[3-[[(2R)-2-(4-methoxyphenyl)azepan-1-yl]methyl]phenyl]sulfonylmorpholine
SMILESCOc1ccc([C@H]2CCCCCN2Cc2cccc(S(=O)(=O)N3CCOCC3)c2)cc1
InChIInChI=1S/C24H32N2O4S/c1-29-22-11-9-21(10-12-22)24-8-3-2-4-13-25(24)19-20-6-5-7-23(18-20)31(27,28)26-14-16-30-17-15-26/h5-7,9-12,18,24H,2-4,8,13-17,19H2,1H3/t24-/m1/s1
InChIKeyGWMZYLIVAVXMJO-XMMPIXPASA-N
XLogP3.83
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.60
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(2R)-1-[(3-morpholin-4-ylsulfonylphenyl)methyl]piperidin-2-yl]acetamide
CID 52506806
4-[2-(4-methoxyphenyl)azepan-1-yl]sulfonylmorpholine
CID 51335671
1-[(3-fluorophenyl)methyl]-2-(4-methoxyphenyl)pyrrolidine
CID 20895836
1-[[4-(difluoromethylsulfonyl)phenyl]methyl]-2-(4-methoxyphenyl)azepane
CID 112803307
2-(4-methoxyphenyl)-1-[(3-nitrophenyl)methyl]pyrrolidine
CID 46266484
2-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]pyrrolidine
CID 20895862
4-[4-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-3-nitrophenyl]sulfonylmorpholine
CID 43001051
(3-morpholin-4-ylsulfonylphenyl)methyl cyclopentanecarboxylate
CID 8020326
4-[3-[(3-methylpiperidin-1-yl)methyl]phenyl]sulfonylmorpholine
CID 18135081
4-[3-[(3-methylazetidin-1-yl)methyl]phenyl]sulfonylmorpholine
CID 167009339
2,5-dimethyl-4-[(3-morpholin-4-ylsulfonylphenyl)methyl]morpholine
CID 42955058
N-[(3-methoxyphenyl)methyl]-3-morpholin-4-ylsulfonylbenzenesulfonamide
CID 1456436

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[(2R)-2-(4-methoxyphenyl)azepan-1-yl]methyl]phenyl]sulfonylmorpholine?
The IUPAC name of 4-[3-[[(2R)-2-(4-methoxyphenyl)azepan-1-yl]methyl]phenyl]sulfonylmorpholine (CID 25482649) is 4-[3-[[(2R)-2-(4-methoxyphenyl)azepan-1-yl]methyl]phenyl]sulfonylmorpholine.
What is the SMILES notation for 4-[3-[[(2R)-2-(4-methoxyphenyl)azepan-1-yl]methyl]phenyl]sulfonylmorpholine?
The canonical SMILES for 4-[3-[[(2R)-2-(4-methoxyphenyl)azepan-1-yl]methyl]phenyl]sulfonylmorpholine is COc1ccc([C@H]2CCCCCN2Cc2cccc(S(=O)(=O)N3CCOCC3)c2)cc1.
What is the InChIKey of 4-[3-[[(2R)-2-(4-methoxyphenyl)azepan-1-yl]methyl]phenyl]sulfonylmorpholine?
The InChIKey is GWMZYLIVAVXMJO-XMMPIXPASA-N. The full InChI is InChI=1S/C24H32N2O4S/c1-29-22-11-9-21(10-12-22)24-8-3-2-4-13-25(24)19-20-6-5-7-23(18-20)31(27,28)26-14-16-30-17-15-26/h5-7,9-12,18,24H,2-4,8,13-17,19H2,1H3/t24-/m1/s1.
What are the key properties of 4-[3-[[(2R)-2-(4-methoxyphenyl)azepan-1-yl]methyl]phenyl]sulfonylmorpholine?
4-[3-[[(2R)-2-(4-methoxyphenyl)azepan-1-yl]methyl]phenyl]sulfonylmorpholine has a molecular weight of 444.60 g/mol, XLogP of 3.83, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[(2R)-2-(4-methoxyphenyl)azepan-1-yl]methyl]phenyl]sulfonylmorpholine is sourced from PubChem (CID 25482649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).