2-[5-(azepan-1-ylsulfonyl)-2-methoxyanilino]-1-(2-methylmorpholin-4-yl)ethanone

C20H31N3O5S — CID 55478397

IUPAC2-[5-(azepan-1-ylsulfonyl)-2-methoxyanilino]-1-(2-methylmorpholin-4-yl)ethanone
SMILESCOc1ccc(S(=O)(=O)N2CCCCCC2)cc1NCC(=O)N1CCOC(C)C1
InChIInChI=1S/C20H31N3O5S/c1-16-15-22(11-12-28-16)20(24)14-21-18-13-17(7-8-19(18)27-2)29(25,26)23-9-5-3-4-6-10-23/h7-8,13,16,21H,3-6,9-12,14-15H2,1-2H3
InChIKeyZPHNMLASOWWBAL-UHFFFAOYSA-N
MW425.55 g/mol
LogP1.92
Rot. Bonds6

About 2-[5-(azepan-1-ylsulfonyl)-2-methoxyanilino]-1-(2-methylmorpholin-4-yl)ethanone

2-[5-(azepan-1-ylsulfonyl)-2-methoxyanilino]-1-(2-methylmorpholin-4-yl)ethanone (PubChem CID 55478397) has the molecular formula C20H31N3O5S and a molecular weight of 425.55 g/mol. Its IUPAC name is 2-[5-(azepan-1-ylsulfonyl)-2-methoxyanilino]-1-(2-methylmorpholin-4-yl)ethanone.

Molecular Properties

Compound Name2-[5-(azepan-1-ylsulfonyl)-2-methoxyanilino]-1-(2-methylmorpholin-4-yl)ethanone
PubChem CID55478397
Molecular FormulaC20H31N3O5S
Molecular Weight425.55 g/mol
Exact Mass425.20
IUPAC Name2-[5-(azepan-1-ylsulfonyl)-2-methoxyanilino]-1-(2-methylmorpholin-4-yl)ethanone
SMILESCOc1ccc(S(=O)(=O)N2CCCCCC2)cc1NCC(=O)N1CCOC(C)C1
InChIInChI=1S/C20H31N3O5S/c1-16-15-22(11-12-28-16)20(24)14-21-18-13-17(7-8-19(18)27-2)29(25,26)23-9-5-3-4-6-10-23/h7-8,13,16,21H,3-6,9-12,14-15H2,1-2H3
InChIKeyZPHNMLASOWWBAL-UHFFFAOYSA-N
XLogP1.92
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.55
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(2-methoxy-5-piperidin-1-ylsulfonylanilino)-1-(3-methylpiperidin-1-yl)ethanone
CID 42975014
2-(4-chloro-2-methoxy-5-methylanilino)-1-(2-methylmorpholin-4-yl)ethanone
CID 51111589
2-(2-methoxy-5-piperidin-1-ylsulfonylanilino)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]ethanone
CID 40797160
2-[5-(azepan-1-ylsulfonyl)-2-methoxyanilino]-N-(2,2,2-trifluoroethyl)acetamide
CID 55364781
1-morpholin-4-yl-2-(2-morpholin-4-yl-5-piperidin-1-ylsulfonylanilino)ethanone
CID 55346848
2-[2-(2-chlorophenoxy)anilino]-1-[(2S)-2-methylmorpholin-4-yl]ethanone
CID 32904994
(2R)-2-[5-(azepan-1-ylsulfonyl)-2-methoxyanilino]-N-methylpropanamide
CID 41157023
2-[5-(azepan-1-ylsulfonyl)-2-methoxyanilino]-N-(1-cyanocyclohexyl)acetamide
CID 43016000
2-[5-(azepan-1-ylsulfonyl)-2-methoxyanilino]-N-(1,1-dioxothiolan-3-yl)acetamide
CID 55364871
[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-[(3S)-3-methylpiperidin-1-yl]methanone
CID 51525680
N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 27209925
trans-[2-(2-methoxy-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate
CID 7777147

Frequently Asked Questions

What is the IUPAC name of 2-[5-(azepan-1-ylsulfonyl)-2-methoxyanilino]-1-(2-methylmorpholin-4-yl)ethanone?
The IUPAC name of 2-[5-(azepan-1-ylsulfonyl)-2-methoxyanilino]-1-(2-methylmorpholin-4-yl)ethanone (CID 55478397) is 2-[5-(azepan-1-ylsulfonyl)-2-methoxyanilino]-1-(2-methylmorpholin-4-yl)ethanone.
What is the SMILES notation for 2-[5-(azepan-1-ylsulfonyl)-2-methoxyanilino]-1-(2-methylmorpholin-4-yl)ethanone?
The canonical SMILES for 2-[5-(azepan-1-ylsulfonyl)-2-methoxyanilino]-1-(2-methylmorpholin-4-yl)ethanone is COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NCC(=O)N1CCOC(C)C1.
What is the InChIKey of 2-[5-(azepan-1-ylsulfonyl)-2-methoxyanilino]-1-(2-methylmorpholin-4-yl)ethanone?
The InChIKey is ZPHNMLASOWWBAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O5S/c1-16-15-22(11-12-28-16)20(24)14-21-18-13-17(7-8-19(18)27-2)29(25,26)23-9-5-3-4-6-10-23/h7-8,13,16,21H,3-6,9-12,14-15H2,1-2H3.
What are the key properties of 2-[5-(azepan-1-ylsulfonyl)-2-methoxyanilino]-1-(2-methylmorpholin-4-yl)ethanone?
2-[5-(azepan-1-ylsulfonyl)-2-methoxyanilino]-1-(2-methylmorpholin-4-yl)ethanone has a molecular weight of 425.55 g/mol, XLogP of 1.92, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(azepan-1-ylsulfonyl)-2-methoxyanilino]-1-(2-methylmorpholin-4-yl)ethanone is sourced from PubChem (CID 55478397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).