1-[(Z,2S)-4-methylsulfonylbut-3-en-2-yl]azepane-4-carboxamide

C12H22N2O3S — CID 176598766

IUPAC1-[(Z,2S)-4-methylsulfonylbut-3-en-2-yl]azepane-4-carboxamide
SMILESC[C@@H](/C=C\S(C)(=O)=O)N1CCCC(C(N)=O)CC1
InChIInChI=1S/C12H22N2O3S/c1-10(6-9-18(2,16)17)14-7-3-4-11(5-8-14)12(13)15/h6,9-11H,3-5,7-8H2,1-2H3,(H2,13,15)/b9-6-/t10-,11?/m0/s1
InChIKeyPMZRRSCPJOURPC-RRRQCFGASA-N
MW274.39 g/mol
LogP0.52
Rot. Bonds4

About 1-[(Z,2S)-4-methylsulfonylbut-3-en-2-yl]azepane-4-carboxamide

1-[(Z,2S)-4-methylsulfonylbut-3-en-2-yl]azepane-4-carboxamide (PubChem CID 176598766) has the molecular formula C12H22N2O3S and a molecular weight of 274.39 g/mol. Its IUPAC name is 1-[(Z,2S)-4-methylsulfonylbut-3-en-2-yl]azepane-4-carboxamide.

Molecular Properties

Compound Name1-[(Z,2S)-4-methylsulfonylbut-3-en-2-yl]azepane-4-carboxamide
PubChem CID176598766
Molecular FormulaC12H22N2O3S
Molecular Weight274.39 g/mol
Exact Mass274.14
IUPAC Name1-[(Z,2S)-4-methylsulfonylbut-3-en-2-yl]azepane-4-carboxamide
SMILESC[C@@H](/C=C\S(C)(=O)=O)N1CCCC(C(N)=O)CC1
InChIInChI=1S/C12H22N2O3S/c1-10(6-9-18(2,16)17)14-7-3-4-11(5-8-14)12(13)15/h6,9-11H,3-5,7-8H2,1-2H3,(H2,13,15)/b9-6-/t10-,11?/m0/s1
InChIKeyPMZRRSCPJOURPC-RRRQCFGASA-N
XLogP0.52
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.39
LogP ≤ 50.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-1-propan-2-ylpiperidine-3-carboxamide
CID 58431105
(3R)-1-methylsulfonylpiperidine-3-carboxamide
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1-(1-methylsulfonylpiperidine-3-carbonyl)piperidine-4-carboxamide
CID 45372000
2-(4-carbamoylpiperidin-1-yl)-3-methylbutanoyl chloride
CID 82041829
(E,4R)-4-pyrrolidin-1-ylpent-2-enoic acid
CID 177230403
2-(4-carbamoylpiperidin-1-yl)sulfonylpropanoic acid
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1-methylazecane-6-carboxamide
CID 121218409
1-hexan-2-ylpiperidine-4-carboxamide
CID 144857374
4-carbamoylpiperidine-1-sulfonyl chloride
CID 16786397
1-sulfamoylpiperidine-3-carboxamide
CID 43132049
1-(1-methoxy-2-oxopropyl)piperidine-4-carboxamide
CID 57205109
azetidin-1-yl-[(4R)-1-propan-2-ylazepan-4-yl]methanone
CID 121368635

Frequently Asked Questions

What is the IUPAC name of 1-[(Z,2S)-4-methylsulfonylbut-3-en-2-yl]azepane-4-carboxamide?
The IUPAC name of 1-[(Z,2S)-4-methylsulfonylbut-3-en-2-yl]azepane-4-carboxamide (CID 176598766) is 1-[(Z,2S)-4-methylsulfonylbut-3-en-2-yl]azepane-4-carboxamide.
What is the SMILES notation for 1-[(Z,2S)-4-methylsulfonylbut-3-en-2-yl]azepane-4-carboxamide?
The canonical SMILES for 1-[(Z,2S)-4-methylsulfonylbut-3-en-2-yl]azepane-4-carboxamide is C[C@@H](/C=C\S(C)(=O)=O)N1CCCC(C(N)=O)CC1.
What is the InChIKey of 1-[(Z,2S)-4-methylsulfonylbut-3-en-2-yl]azepane-4-carboxamide?
The InChIKey is PMZRRSCPJOURPC-RRRQCFGASA-N. The full InChI is InChI=1S/C12H22N2O3S/c1-10(6-9-18(2,16)17)14-7-3-4-11(5-8-14)12(13)15/h6,9-11H,3-5,7-8H2,1-2H3,(H2,13,15)/b9-6-/t10-,11?/m0/s1.
What are the key properties of 1-[(Z,2S)-4-methylsulfonylbut-3-en-2-yl]azepane-4-carboxamide?
1-[(Z,2S)-4-methylsulfonylbut-3-en-2-yl]azepane-4-carboxamide has a molecular weight of 274.39 g/mol, XLogP of 0.52, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z,2S)-4-methylsulfonylbut-3-en-2-yl]azepane-4-carboxamide is sourced from PubChem (CID 176598766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).