(2-methoxy-5-morpholin-4-ylsulfonylphenyl)-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methanone

C24H31N3O6S — CID 55918278

IUPAC(2-methoxy-5-morpholin-4-ylsulfonylphenyl)-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methanone
SMILESCOc1ccc(N2CCCN(C(=O)c3cc(S(=O)(=O)N4CCOCC4)ccc3OC)CC2)cc1
InChIInChI=1S/C24H31N3O6S/c1-31-20-6-4-19(5-7-20)25-10-3-11-26(13-12-25)24(28)22-18-21(8-9-23(22)32-2)34(29,30)27-14-16-33-17-15-27/h4-9,18H,3,10-17H2,1-2H3
InChIKeySAUBPSWNPYYKPC-UHFFFAOYSA-N
MW489.59 g/mol
LogP2.08
Rot. Bonds6

About (2-methoxy-5-morpholin-4-ylsulfonylphenyl)-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methanone

(2-methoxy-5-morpholin-4-ylsulfonylphenyl)-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methanone (PubChem CID 55918278) has the molecular formula C24H31N3O6S and a molecular weight of 489.59 g/mol. Its IUPAC name is (2-methoxy-5-morpholin-4-ylsulfonylphenyl)-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name(2-methoxy-5-morpholin-4-ylsulfonylphenyl)-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methanone
PubChem CID55918278
Molecular FormulaC24H31N3O6S
Molecular Weight489.59 g/mol
Exact Mass489.19
IUPAC Name(2-methoxy-5-morpholin-4-ylsulfonylphenyl)-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methanone
SMILESCOc1ccc(N2CCCN(C(=O)c3cc(S(=O)(=O)N4CCOCC4)ccc3OC)CC2)cc1
InChIInChI=1S/C24H31N3O6S/c1-31-20-6-4-19(5-7-20)25-10-3-11-26(13-12-25)24(28)22-18-21(8-9-23(22)32-2)34(29,30)27-14-16-33-17-15-27/h4-9,18H,3,10-17H2,1-2H3
InChIKeySAUBPSWNPYYKPC-UHFFFAOYSA-N
XLogP2.08
TPSA88.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.59
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

(2-methoxy-5-morpholin-4-ylsulfonylphenyl)-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 27665354
(2-methoxy-5-morpholin-4-ylsulfonylphenyl)-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone
CID 55644383
2-methoxy-N'-(4-methoxybenzoyl)-5-morpholin-4-ylsulfonylbenzohydrazide
CID 24536047
[4-(azepan-1-ylsulfonyl)phenyl]-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methanone
CID 55918401
(3,5-dimethylpiperidin-1-yl)-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)methanone
CID 51197836
(2-chloro-5-thiomorpholin-4-ylsulfonylphenyl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 46387596
(2-methoxy-5-methylphenyl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 51211149
[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)methanone
CID 9489943
[(2S)-2-ethyl-1,4-oxazepan-4-yl]-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)methanone
CID 100693385
[(3R)-3-aminopyrrolidin-1-yl]-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)methanone;hydrochloride
CID 119410371
2-methoxy-N-[(1S)-1-(4-methoxyphenyl)ethyl]-5-morpholin-4-ylsulfonylbenzamide
CID 28631613
(2-oxo-2-pyrrolidin-1-ylethyl) 2-methoxy-5-morpholin-4-ylsulfonylbenzoate
CID 8543760

Frequently Asked Questions

What is the IUPAC name of (2-methoxy-5-morpholin-4-ylsulfonylphenyl)-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methanone?
The IUPAC name of (2-methoxy-5-morpholin-4-ylsulfonylphenyl)-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methanone (CID 55918278) is (2-methoxy-5-morpholin-4-ylsulfonylphenyl)-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for (2-methoxy-5-morpholin-4-ylsulfonylphenyl)-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methanone?
The canonical SMILES for (2-methoxy-5-morpholin-4-ylsulfonylphenyl)-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methanone is COc1ccc(N2CCCN(C(=O)c3cc(S(=O)(=O)N4CCOCC4)ccc3OC)CC2)cc1.
What is the InChIKey of (2-methoxy-5-morpholin-4-ylsulfonylphenyl)-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methanone?
The InChIKey is SAUBPSWNPYYKPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O6S/c1-31-20-6-4-19(5-7-20)25-10-3-11-26(13-12-25)24(28)22-18-21(8-9-23(22)32-2)34(29,30)27-14-16-33-17-15-27/h4-9,18H,3,10-17H2,1-2H3.
What are the key properties of (2-methoxy-5-morpholin-4-ylsulfonylphenyl)-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methanone?
(2-methoxy-5-morpholin-4-ylsulfonylphenyl)-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methanone has a molecular weight of 489.59 g/mol, XLogP of 2.08, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methoxy-5-morpholin-4-ylsulfonylphenyl)-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 55918278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).