4-[[2-[1-(sulfanylmethyl)cyclopropyl]acetyl]amino]benzamide

C13H16N2O2S — CID 107020469

IUPAC4-[[2-[1-(sulfanylmethyl)cyclopropyl]acetyl]amino]benzamide
SMILESNC(=O)c1ccc(NC(=O)CC2(CS)CC2)cc1
InChIInChI=1S/C13H16N2O2S/c14-12(17)9-1-3-10(4-2-9)15-11(16)7-13(8-18)5-6-13/h1-4,18H,5-8H2,(H2,14,17)(H,15,16)
InChIKeyXZQOJVGCIJOLHS-UHFFFAOYSA-N
MW264.35 g/mol
LogP1.82
Rot. Bonds5

About 4-[[2-[1-(sulfanylmethyl)cyclopropyl]acetyl]amino]benzamide

4-[[2-[1-(sulfanylmethyl)cyclopropyl]acetyl]amino]benzamide (PubChem CID 107020469) has the molecular formula C13H16N2O2S and a molecular weight of 264.35 g/mol. Its IUPAC name is 4-[[2-[1-(sulfanylmethyl)cyclopropyl]acetyl]amino]benzamide.

Molecular Properties

Compound Name4-[[2-[1-(sulfanylmethyl)cyclopropyl]acetyl]amino]benzamide
PubChem CID107020469
Molecular FormulaC13H16N2O2S
Molecular Weight264.35 g/mol
Exact Mass264.09
IUPAC Name4-[[2-[1-(sulfanylmethyl)cyclopropyl]acetyl]amino]benzamide
SMILESNC(=O)c1ccc(NC(=O)CC2(CS)CC2)cc1
InChIInChI=1S/C13H16N2O2S/c14-12(17)9-1-3-10(4-2-9)15-11(16)7-13(8-18)5-6-13/h1-4,18H,5-8H2,(H2,14,17)(H,15,16)
InChIKeyXZQOJVGCIJOLHS-UHFFFAOYSA-N
XLogP1.82
TPSA72.19 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 51.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N-(4-bromophenyl)-2-[1-(sulfanylmethyl)cyclopropyl]acetamide
CID 107021050
2-[1-(sulfanylmethyl)cyclopropyl]-N-[4-(trifluoromethyl)phenyl]acetamide
CID 107020407
N-[4-(diethylamino)phenyl]-2-[1-(sulfanylmethyl)cyclopropyl]acetamide
CID 107029422
2-[1-(sulfanylmethyl)cyclopropyl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 107020504
N-pyrimidin-5-yl-2-[1-(sulfanylmethyl)cyclopropyl]acetamide
CID 107590325
4-[(3-amino-3-sulfanylidenepropanoyl)amino]benzamide
CID 28942422
N-(3-bromo-4-fluorophenyl)-2-[1-(sulfanylmethyl)cyclopropyl]acetamide
CID 107034985
4-[[2-[1-(2-morpholin-4-yl-2-oxoethyl)cyclopentyl]acetyl]amino]benzamide
CID 17479505
4-[[2-[(5S,7R)-3-bromo-1-adamantyl]acetyl]amino]benzamide
CID 2370309
N-[4-bromo-3-(trifluoromethyl)phenyl]-2-[1-(sulfanylmethyl)cyclopropyl]acetamide
CID 107031027
N-(2-bromophenyl)-2-[1-(sulfanylmethyl)cyclopropyl]acetamide
CID 107021041
4-(4-hydroxybutanoylamino)benzamide
CID 79203349

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[1-(sulfanylmethyl)cyclopropyl]acetyl]amino]benzamide?
The IUPAC name of 4-[[2-[1-(sulfanylmethyl)cyclopropyl]acetyl]amino]benzamide (CID 107020469) is 4-[[2-[1-(sulfanylmethyl)cyclopropyl]acetyl]amino]benzamide.
What is the SMILES notation for 4-[[2-[1-(sulfanylmethyl)cyclopropyl]acetyl]amino]benzamide?
The canonical SMILES for 4-[[2-[1-(sulfanylmethyl)cyclopropyl]acetyl]amino]benzamide is NC(=O)c1ccc(NC(=O)CC2(CS)CC2)cc1.
What is the InChIKey of 4-[[2-[1-(sulfanylmethyl)cyclopropyl]acetyl]amino]benzamide?
The InChIKey is XZQOJVGCIJOLHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2S/c14-12(17)9-1-3-10(4-2-9)15-11(16)7-13(8-18)5-6-13/h1-4,18H,5-8H2,(H2,14,17)(H,15,16).
What are the key properties of 4-[[2-[1-(sulfanylmethyl)cyclopropyl]acetyl]amino]benzamide?
4-[[2-[1-(sulfanylmethyl)cyclopropyl]acetyl]amino]benzamide has a molecular weight of 264.35 g/mol, XLogP of 1.82, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[1-(sulfanylmethyl)cyclopropyl]acetyl]amino]benzamide is sourced from PubChem (CID 107020469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).