4-[(2-ethyl-4-methyl-1,4-diazepan-1-yl)sulfonyl]-3,3-dimethylbutanenitrile

C14H27N3O2S — CID 154737729

IUPAC4-[(2-ethyl-4-methyl-1,4-diazepan-1-yl)sulfonyl]-3,3-dimethylbutanenitrile
SMILESCCC1CN(C)CCCN1S(=O)(=O)CC(C)(C)CC#N
InChIInChI=1S/C14H27N3O2S/c1-5-13-11-16(4)9-6-10-17(13)20(18,19)12-14(2,3)7-8-15/h13H,5-7,9-12H2,1-4H3
InChIKeyIWAPEBOKCZTIEN-UHFFFAOYSA-N
MW301.46 g/mol
LogP1.67
Rot. Bonds5

About 4-[(2-ethyl-4-methyl-1,4-diazepan-1-yl)sulfonyl]-3,3-dimethylbutanenitrile

4-[(2-ethyl-4-methyl-1,4-diazepan-1-yl)sulfonyl]-3,3-dimethylbutanenitrile (PubChem CID 154737729) has the molecular formula C14H27N3O2S and a molecular weight of 301.46 g/mol. Its IUPAC name is 4-[(2-ethyl-4-methyl-1,4-diazepan-1-yl)sulfonyl]-3,3-dimethylbutanenitrile.

Molecular Properties

Compound Name4-[(2-ethyl-4-methyl-1,4-diazepan-1-yl)sulfonyl]-3,3-dimethylbutanenitrile
PubChem CID154737729
Molecular FormulaC14H27N3O2S
Molecular Weight301.46 g/mol
Exact Mass301.18
IUPAC Name4-[(2-ethyl-4-methyl-1,4-diazepan-1-yl)sulfonyl]-3,3-dimethylbutanenitrile
SMILESCCC1CN(C)CCCN1S(=O)(=O)CC(C)(C)CC#N
InChIInChI=1S/C14H27N3O2S/c1-5-13-11-16(4)9-6-10-17(13)20(18,19)12-14(2,3)7-8-15/h13H,5-7,9-12H2,1-4H3
InChIKeyIWAPEBOKCZTIEN-UHFFFAOYSA-N
XLogP1.67
TPSA64.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.46
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2-ethyl-4-methyl-1,4-diazepan-1-yl)sulfonyl]-N-methylethanamine
CID 114087353
(2R)-2-ethyl-1-(2-fluoro-5-methylphenyl)sulfonyl-4-methyl-1,4-diazepane
CID 124883380
(2S)-2-ethyl-1-(2-fluoro-5-methylphenyl)sulfonyl-4-methyl-1,4-diazepane
CID 124883383
2-ethyl-1-(5-fluoro-2,4-dimethoxyphenyl)sulfonyl-4-methyl-1,4-diazepane
CID 126808495
2-cyclopropyl-1-(2-ethyl-4-methyl-1,4-diazepan-1-yl)propan-2-amine
CID 114087204
[2-[(2-ethyl-4-methyl-1,4-diazepan-1-yl)sulfonyl]phenyl]-morpholin-4-ylmethanone
CID 126808484
1-(bromomethylsulfonyl)-2-ethylpiperidine
CID 83093366
3-(2-ethyl-4-methyl-1,4-diazepan-1-yl)-2-(propylamino)propanenitrile
CID 114087379
1-(chloromethylsulfonyl)-2-ethylpyrrolidine
CID 63666632
(2R)-2-ethyl-1-ethylsulfonylazetidine
CID 174287718
4-[2-(2-ethylpyrrolidin-1-yl)sulfonylethyl]piperidine
CID 54885840
N-ethyl-2-(2-ethyl-4-methyl-1,4-diazepan-1-yl)pentan-3-amine
CID 114086705

Frequently Asked Questions

What is the IUPAC name of 4-[(2-ethyl-4-methyl-1,4-diazepan-1-yl)sulfonyl]-3,3-dimethylbutanenitrile?
The IUPAC name of 4-[(2-ethyl-4-methyl-1,4-diazepan-1-yl)sulfonyl]-3,3-dimethylbutanenitrile (CID 154737729) is 4-[(2-ethyl-4-methyl-1,4-diazepan-1-yl)sulfonyl]-3,3-dimethylbutanenitrile.
What is the SMILES notation for 4-[(2-ethyl-4-methyl-1,4-diazepan-1-yl)sulfonyl]-3,3-dimethylbutanenitrile?
The canonical SMILES for 4-[(2-ethyl-4-methyl-1,4-diazepan-1-yl)sulfonyl]-3,3-dimethylbutanenitrile is CCC1CN(C)CCCN1S(=O)(=O)CC(C)(C)CC#N.
What is the InChIKey of 4-[(2-ethyl-4-methyl-1,4-diazepan-1-yl)sulfonyl]-3,3-dimethylbutanenitrile?
The InChIKey is IWAPEBOKCZTIEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N3O2S/c1-5-13-11-16(4)9-6-10-17(13)20(18,19)12-14(2,3)7-8-15/h13H,5-7,9-12H2,1-4H3.
What are the key properties of 4-[(2-ethyl-4-methyl-1,4-diazepan-1-yl)sulfonyl]-3,3-dimethylbutanenitrile?
4-[(2-ethyl-4-methyl-1,4-diazepan-1-yl)sulfonyl]-3,3-dimethylbutanenitrile has a molecular weight of 301.46 g/mol, XLogP of 1.67, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-ethyl-4-methyl-1,4-diazepan-1-yl)sulfonyl]-3,3-dimethylbutanenitrile is sourced from PubChem (CID 154737729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).