[2-[(2-ethyl-4-methyl-1,4-diazepan-1-yl)sulfonyl]phenyl]-morpholin-4-ylmethanone

C19H29N3O4S — CID 126808484

IUPAC[2-[(2-ethyl-4-methyl-1,4-diazepan-1-yl)sulfonyl]phenyl]-morpholin-4-ylmethanone
SMILESCCC1CN(C)CCCN1S(=O)(=O)c1ccccc1C(=O)N1CCOCC1
InChIInChI=1S/C19H29N3O4S/c1-3-16-15-20(2)9-6-10-22(16)27(24,25)18-8-5-4-7-17(18)19(23)21-11-13-26-14-12-21/h4-5,7-8,16H,3,6,9-15H2,1-2H3
InChIKeyRAIFLDYILRIWLE-UHFFFAOYSA-N
MW395.53 g/mol
LogP1.26
Rot. Bonds4

About [2-[(2-ethyl-4-methyl-1,4-diazepan-1-yl)sulfonyl]phenyl]-morpholin-4-ylmethanone

[2-[(2-ethyl-4-methyl-1,4-diazepan-1-yl)sulfonyl]phenyl]-morpholin-4-ylmethanone (PubChem CID 126808484) has the molecular formula C19H29N3O4S and a molecular weight of 395.53 g/mol. Its IUPAC name is [2-[(2-ethyl-4-methyl-1,4-diazepan-1-yl)sulfonyl]phenyl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[2-[(2-ethyl-4-methyl-1,4-diazepan-1-yl)sulfonyl]phenyl]-morpholin-4-ylmethanone
PubChem CID126808484
Molecular FormulaC19H29N3O4S
Molecular Weight395.53 g/mol
Exact Mass395.19
IUPAC Name[2-[(2-ethyl-4-methyl-1,4-diazepan-1-yl)sulfonyl]phenyl]-morpholin-4-ylmethanone
SMILESCCC1CN(C)CCCN1S(=O)(=O)c1ccccc1C(=O)N1CCOCC1
InChIInChI=1S/C19H29N3O4S/c1-3-16-15-20(2)9-6-10-22(16)27(24,25)18-8-5-4-7-17(18)19(23)21-11-13-26-14-12-21/h4-5,7-8,16H,3,6,9-15H2,1-2H3
InChIKeyRAIFLDYILRIWLE-UHFFFAOYSA-N
XLogP1.26
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.53
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [2-[(2-ethyl-4-methyl-1,4-diazepan-1-yl)sulfonyl]phenyl]-morpholin-4-ylmethanone with MolForge

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Related Compounds

(2S)-2-ethyl-1-(2-fluoro-5-methylphenyl)sulfonyl-4-methyl-1,4-diazepane
CID 124883383
3-(3-ethylmorpholin-4-yl)sulfonyl-2-methylbenzoic acid
CID 63743985
(2-morpholin-4-ylsulfonylphenyl)-piperazin-1-ylmethanone;hydrochloride
CID 119402696
1,4-diazepan-1-yl-(2-morpholin-4-ylsulfonylphenyl)methanone
CID 119417300
[2-[4-[(2R)-2-ethylpiperidin-1-yl]sulfonyl-1,5-dimethylpyrrol-2-yl]-4-methyl-1,3-thiazol-5-yl]-morpholin-4-ylmethanone
CID 95086900
2-ethyl-1-(5-fluoro-2,4-dimethoxyphenyl)sulfonyl-4-methyl-1,4-diazepane
CID 126808495
methyl 2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbenzoate
CID 79028511
ethyl 2-(1,4,7-trioxa-10-azacyclododecane-10-carbonyl)benzoate
CID 15945097
[(2R,4R)-1-(2-ethylphenyl)sulfonyl-4-fluoropyrrolidin-2-yl]-morpholin-4-ylmethanone
CID 110876197
2-[4-(2-ethylsulfonylbenzoyl)morpholin-2-yl]acetic acid
CID 119248776
[4-(aminomethyl)piperidin-1-yl]-(2-propylsulfonylphenyl)methanone
CID 119423695
3-fluoro-1-(2-morpholin-4-ylsulfonylbenzoyl)pyrrolidine-3-carboxylic acid
CID 119258727

Frequently Asked Questions

What is the IUPAC name of [2-[(2-ethyl-4-methyl-1,4-diazepan-1-yl)sulfonyl]phenyl]-morpholin-4-ylmethanone?
The IUPAC name of [2-[(2-ethyl-4-methyl-1,4-diazepan-1-yl)sulfonyl]phenyl]-morpholin-4-ylmethanone (CID 126808484) is [2-[(2-ethyl-4-methyl-1,4-diazepan-1-yl)sulfonyl]phenyl]-morpholin-4-ylmethanone.
What is the SMILES notation for [2-[(2-ethyl-4-methyl-1,4-diazepan-1-yl)sulfonyl]phenyl]-morpholin-4-ylmethanone?
The canonical SMILES for [2-[(2-ethyl-4-methyl-1,4-diazepan-1-yl)sulfonyl]phenyl]-morpholin-4-ylmethanone is CCC1CN(C)CCCN1S(=O)(=O)c1ccccc1C(=O)N1CCOCC1.
What is the InChIKey of [2-[(2-ethyl-4-methyl-1,4-diazepan-1-yl)sulfonyl]phenyl]-morpholin-4-ylmethanone?
The InChIKey is RAIFLDYILRIWLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O4S/c1-3-16-15-20(2)9-6-10-22(16)27(24,25)18-8-5-4-7-17(18)19(23)21-11-13-26-14-12-21/h4-5,7-8,16H,3,6,9-15H2,1-2H3.
What are the key properties of [2-[(2-ethyl-4-methyl-1,4-diazepan-1-yl)sulfonyl]phenyl]-morpholin-4-ylmethanone?
[2-[(2-ethyl-4-methyl-1,4-diazepan-1-yl)sulfonyl]phenyl]-morpholin-4-ylmethanone has a molecular weight of 395.53 g/mol, XLogP of 1.26, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-ethyl-4-methyl-1,4-diazepan-1-yl)sulfonyl]phenyl]-morpholin-4-ylmethanone is sourced from PubChem (CID 126808484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).