[(2S)-2-ethyl-1,4-oxazepan-4-yl]-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)methanone

C19H28N2O6S — CID 100693385

IUPAC[(2S)-2-ethyl-1,4-oxazepan-4-yl]-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)methanone
SMILESCC[C@H]1CN(C(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2OC)CCCO1
InChIInChI=1S/C19H28N2O6S/c1-3-15-14-20(7-4-10-27-15)19(22)17-13-16(5-6-18(17)25-2)28(23,24)21-8-11-26-12-9-21/h5-6,13,15H,3-4,7-12,14H2,1-2H3/t15-/m0/s1
InChIKeyBKNDBXGYLXTLSJ-HNNXBMFYSA-N
MW412.51 g/mol
LogP1.36
Rot. Bonds5

About [(2S)-2-ethyl-1,4-oxazepan-4-yl]-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)methanone

[(2S)-2-ethyl-1,4-oxazepan-4-yl]-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)methanone (PubChem CID 100693385) has the molecular formula C19H28N2O6S and a molecular weight of 412.51 g/mol. Its IUPAC name is [(2S)-2-ethyl-1,4-oxazepan-4-yl]-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)methanone.

Molecular Properties

Compound Name[(2S)-2-ethyl-1,4-oxazepan-4-yl]-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)methanone
PubChem CID100693385
Molecular FormulaC19H28N2O6S
Molecular Weight412.51 g/mol
Exact Mass412.17
IUPAC Name[(2S)-2-ethyl-1,4-oxazepan-4-yl]-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)methanone
SMILESCC[C@H]1CN(C(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2OC)CCCO1
InChIInChI=1S/C19H28N2O6S/c1-3-15-14-20(7-4-10-27-15)19(22)17-13-16(5-6-18(17)25-2)28(23,24)21-8-11-26-12-9-21/h5-6,13,15H,3-4,7-12,14H2,1-2H3/t15-/m0/s1
InChIKeyBKNDBXGYLXTLSJ-HNNXBMFYSA-N
XLogP1.36
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.51
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(2S)-2-ethyl-1,4-oxazepan-4-yl]-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)methanone with MolForge

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Related Compounds

[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)methanone
CID 9489943
(3,5-dimethylpiperidin-1-yl)-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)methanone
CID 51197836
[(3R)-3-aminopyrrolidin-1-yl]-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)methanone;hydrochloride
CID 119410371
(2-methoxy-5-morpholin-4-ylsulfonylphenyl)-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone
CID 55644383
(2-methoxy-5-morpholin-4-ylsulfonylphenyl)-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 27665354
(2-methoxy-5-morpholin-4-ylsulfonylphenyl)-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methanone
CID 55918278
[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-[(3S)-3-methylpiperidin-1-yl]methanone
CID 51525680
(2-oxo-2-pyrrolidin-1-ylethyl) 2-methoxy-5-morpholin-4-ylsulfonylbenzoate
CID 8543760
N-cyclopentyl-N-ethyl-2-methoxy-5-morpholin-4-ylsulfonylbenzamide
CID 55588122
2-[4-(2-methoxy-5-sulfamoylbenzoyl)morpholin-2-yl]acetic acid
CID 119247934
N-cyclopropyl-2-methoxy-5-morpholin-4-ylsulfonylbenzamide
CID 26736864
N-(3-aminobutyl)-2-methoxy-5-morpholin-4-ylsulfonylbenzamide
CID 119496106

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-ethyl-1,4-oxazepan-4-yl]-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)methanone?
The IUPAC name of [(2S)-2-ethyl-1,4-oxazepan-4-yl]-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)methanone (CID 100693385) is [(2S)-2-ethyl-1,4-oxazepan-4-yl]-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)methanone.
What is the SMILES notation for [(2S)-2-ethyl-1,4-oxazepan-4-yl]-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)methanone?
The canonical SMILES for [(2S)-2-ethyl-1,4-oxazepan-4-yl]-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)methanone is CC[C@H]1CN(C(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2OC)CCCO1.
What is the InChIKey of [(2S)-2-ethyl-1,4-oxazepan-4-yl]-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)methanone?
The InChIKey is BKNDBXGYLXTLSJ-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H28N2O6S/c1-3-15-14-20(7-4-10-27-15)19(22)17-13-16(5-6-18(17)25-2)28(23,24)21-8-11-26-12-9-21/h5-6,13,15H,3-4,7-12,14H2,1-2H3/t15-/m0/s1.
What are the key properties of [(2S)-2-ethyl-1,4-oxazepan-4-yl]-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)methanone?
[(2S)-2-ethyl-1,4-oxazepan-4-yl]-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)methanone has a molecular weight of 412.51 g/mol, XLogP of 1.36, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-ethyl-1,4-oxazepan-4-yl]-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)methanone is sourced from PubChem (CID 100693385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).