2-(3-aminoprop-1-ynyl)-N-[(1,1-dioxothiolan-3-yl)methyl]benzamide

C15H18N2O3S — CID 62131826

IUPAC2-(3-aminoprop-1-ynyl)-N-[(1,1-dioxothiolan-3-yl)methyl]benzamide
SMILESNCC#Cc1ccccc1C(=O)NCC1CCS(=O)(=O)C1
InChIInChI=1S/C15H18N2O3S/c16-8-3-5-13-4-1-2-6-14(13)15(18)17-10-12-7-9-21(19,20)11-12/h1-2,4,6,12H,7-11,16H2,(H,17,18)
InChIKeyNBWCNRQVQUZJJJ-UHFFFAOYSA-N
MW306.39 g/mol
LogP0.16
Rot. Bonds3

About 2-(3-aminoprop-1-ynyl)-N-[(1,1-dioxothiolan-3-yl)methyl]benzamide

2-(3-aminoprop-1-ynyl)-N-[(1,1-dioxothiolan-3-yl)methyl]benzamide (PubChem CID 62131826) has the molecular formula C15H18N2O3S and a molecular weight of 306.39 g/mol. Its IUPAC name is 2-(3-aminoprop-1-ynyl)-N-[(1,1-dioxothiolan-3-yl)methyl]benzamide.

Molecular Properties

Compound Name2-(3-aminoprop-1-ynyl)-N-[(1,1-dioxothiolan-3-yl)methyl]benzamide
PubChem CID62131826
Molecular FormulaC15H18N2O3S
Molecular Weight306.39 g/mol
Exact Mass306.10
IUPAC Name2-(3-aminoprop-1-ynyl)-N-[(1,1-dioxothiolan-3-yl)methyl]benzamide
SMILESNCC#Cc1ccccc1C(=O)NCC1CCS(=O)(=O)C1
InChIInChI=1S/C15H18N2O3S/c16-8-3-5-13-4-1-2-6-14(13)15(18)17-10-12-7-9-21(19,20)11-12/h1-2,4,6,12H,7-11,16H2,(H,17,18)
InChIKeyNBWCNRQVQUZJJJ-UHFFFAOYSA-N
XLogP0.16
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.39
LogP ≤ 50.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(1,1-dioxothiolan-3-yl)methyl]-2-phenylbenzamide
CID 77085411
N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-2-(methoxymethyl)benzamide
CID 94021918
2-(3-aminoprop-1-ynyl)-N-(1-cyclopropylpropan-2-yl)benzamide
CID 63996577
2-(3-aminoprop-1-ynyl)-N-cyclohexylbenzamide
CID 54921994
[2-(3-aminoprop-1-ynyl)phenyl]-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone
CID 102885722
2-[4-(aminomethyl)phenyl]-N-[(1,1-dioxothiolan-3-yl)methyl]acetamide
CID 63590687
5-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]-2-hydrazinylbenzamide
CID 62238235
2-(3-aminoprop-1-ynyl)-N-(cyclopentylmethyl)-5-fluorobenzamide
CID 60822341
N-[(1,1-dioxothiolan-3-yl)methyl]-3-hydroxybenzamide
CID 62131621
5-bromo-2-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]benzamide
CID 47156896
4-chloro-N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-2-fluorobenzamide
CID 94006526
2-(3-bromophenoxy)-N-[(1,1-dioxothiolan-3-yl)methyl]benzamide
CID 60507504

Frequently Asked Questions

What is the IUPAC name of 2-(3-aminoprop-1-ynyl)-N-[(1,1-dioxothiolan-3-yl)methyl]benzamide?
The IUPAC name of 2-(3-aminoprop-1-ynyl)-N-[(1,1-dioxothiolan-3-yl)methyl]benzamide (CID 62131826) is 2-(3-aminoprop-1-ynyl)-N-[(1,1-dioxothiolan-3-yl)methyl]benzamide.
What is the SMILES notation for 2-(3-aminoprop-1-ynyl)-N-[(1,1-dioxothiolan-3-yl)methyl]benzamide?
The canonical SMILES for 2-(3-aminoprop-1-ynyl)-N-[(1,1-dioxothiolan-3-yl)methyl]benzamide is NCC#Cc1ccccc1C(=O)NCC1CCS(=O)(=O)C1.
What is the InChIKey of 2-(3-aminoprop-1-ynyl)-N-[(1,1-dioxothiolan-3-yl)methyl]benzamide?
The InChIKey is NBWCNRQVQUZJJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3S/c16-8-3-5-13-4-1-2-6-14(13)15(18)17-10-12-7-9-21(19,20)11-12/h1-2,4,6,12H,7-11,16H2,(H,17,18).
What are the key properties of 2-(3-aminoprop-1-ynyl)-N-[(1,1-dioxothiolan-3-yl)methyl]benzamide?
2-(3-aminoprop-1-ynyl)-N-[(1,1-dioxothiolan-3-yl)methyl]benzamide has a molecular weight of 306.39 g/mol, XLogP of 0.16, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-aminoprop-1-ynyl)-N-[(1,1-dioxothiolan-3-yl)methyl]benzamide is sourced from PubChem (CID 62131826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).