1-acetamido-2-but-1-enyl-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide

C14H22N2O4S — CID 123720265

IUPAC1-acetamido-2-but-1-enyl-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide
SMILESCCC=CC1CC1(NC(C)=O)C(=O)NS(=O)(=O)C1(C)CC1
InChIInChI=1S/C14H22N2O4S/c1-4-5-6-11-9-14(11,15-10(2)17)12(18)16-21(19,20)13(3)7-8-13/h5-6,11H,4,7-9H2,1-3H3,(H,15,17)(H,16,18)
InChIKeyZIVGSNDMDWYZIU-UHFFFAOYSA-N
MW314.41 g/mol
LogP0.85
Rot. Bonds6

About 1-acetamido-2-but-1-enyl-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide

1-acetamido-2-but-1-enyl-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide (PubChem CID 123720265) has the molecular formula C14H22N2O4S and a molecular weight of 314.41 g/mol. Its IUPAC name is 1-acetamido-2-but-1-enyl-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-acetamido-2-but-1-enyl-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide
PubChem CID123720265
Molecular FormulaC14H22N2O4S
Molecular Weight314.41 g/mol
Exact Mass314.13
IUPAC Name1-acetamido-2-but-1-enyl-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide
SMILESCCC=CC1CC1(NC(C)=O)C(=O)NS(=O)(=O)C1(C)CC1
InChIInChI=1S/C14H22N2O4S/c1-4-5-6-11-9-14(11,15-10(2)17)12(18)16-21(19,20)13(3)7-8-13/h5-6,11H,4,7-9H2,1-3H3,(H,15,17)(H,16,18)
InChIKeyZIVGSNDMDWYZIU-UHFFFAOYSA-N
XLogP0.85
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-acetamido-N-(1-methylcyclopropyl)sulfonyl-2-pent-1-enylcyclopropane-1-carboxamide
CID 123213356
1-(2-methylbutanoylamino)-N-(1-methylcyclopropyl)sulfonyl-2-(5-methylhex-1-enyl)cyclopropane-1-carboxamide
CID 123986973
1-ethenyl-2-hept-1-enyl-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide
CID 123833696
[(1R,2S)-2-ethenyl-1-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]cyclopropyl]carbamic acid
CID 89156498
trans-(1S,2S)-2-[(Z)-hept-1-enyl]-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide
CID 70831485
trans-(1R,2R)-1-amino-2-(difluoromethyl)-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide;hydrochloride
CID 118159958
N-[(2S)-1-acetyl-2-propylcyclopropyl]acetamide
CID 89087951
(2S,4R)-N-[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-4-hydroxy-1-[(3S)-3-pent-4-enoxypentanoyl]pyrrolidine-2-carboxamide
CID 90121290
N-[(2R)-1-acetyl-2-methylcyclopropyl]acetamide
CID 143744019
(1R,2R,4S)-N-[(1R,2S)-2-[(Z)-6-(dimethylamino)hex-1-enyl]-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-2-formyl-4-(2-methoxy-6-phenylpyrimidin-4-yl)oxycyclopentane-1-carboxamide
CID 149281497
[(2S,3S)-1-[(2S,4R)-2-[[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-1-oxo-3-pent-4-enoxypentan-2-yl]carbamic acid
CID 90117926
tert-butyl N-[1-[2-[[2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-3-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 123521416

Frequently Asked Questions

What is the IUPAC name of 1-acetamido-2-but-1-enyl-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide?
The IUPAC name of 1-acetamido-2-but-1-enyl-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide (CID 123720265) is 1-acetamido-2-but-1-enyl-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide.
What is the SMILES notation for 1-acetamido-2-but-1-enyl-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide?
The canonical SMILES for 1-acetamido-2-but-1-enyl-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide is CCC=CC1CC1(NC(C)=O)C(=O)NS(=O)(=O)C1(C)CC1.
What is the InChIKey of 1-acetamido-2-but-1-enyl-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide?
The InChIKey is ZIVGSNDMDWYZIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O4S/c1-4-5-6-11-9-14(11,15-10(2)17)12(18)16-21(19,20)13(3)7-8-13/h5-6,11H,4,7-9H2,1-3H3,(H,15,17)(H,16,18).
What are the key properties of 1-acetamido-2-but-1-enyl-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide?
1-acetamido-2-but-1-enyl-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide has a molecular weight of 314.41 g/mol, XLogP of 0.85, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetamido-2-but-1-enyl-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide is sourced from PubChem (CID 123720265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).