2-[2-(benzenesulfonyl)ethylcarbamoyl]cyclopropane-1-carboxylic acid

C13H15NO5S — CID 119181231

IUPAC2-[2-(benzenesulfonyl)ethylcarbamoyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)C1CC1C(=O)NCCS(=O)(=O)c1ccccc1
InChIInChI=1S/C13H15NO5S/c15-12(10-8-11(10)13(16)17)14-6-7-20(18,19)9-4-2-1-3-5-9/h1-5,10-11H,6-8H2,(H,14,15)(H,16,17)
InChIKeyKFIJTZCFQIDGCR-UHFFFAOYSA-N
MW297.33 g/mol
LogP0.30
Rot. Bonds6

About 2-[2-(benzenesulfonyl)ethylcarbamoyl]cyclopropane-1-carboxylic acid

2-[2-(benzenesulfonyl)ethylcarbamoyl]cyclopropane-1-carboxylic acid (PubChem CID 119181231) has the molecular formula C13H15NO5S and a molecular weight of 297.33 g/mol. Its IUPAC name is 2-[2-(benzenesulfonyl)ethylcarbamoyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2-[2-(benzenesulfonyl)ethylcarbamoyl]cyclopropane-1-carboxylic acid
PubChem CID119181231
Molecular FormulaC13H15NO5S
Molecular Weight297.33 g/mol
Exact Mass297.07
IUPAC Name2-[2-(benzenesulfonyl)ethylcarbamoyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)C1CC1C(=O)NCCS(=O)(=O)c1ccccc1
InChIInChI=1S/C13H15NO5S/c15-12(10-8-11(10)13(16)17)14-6-7-20(18,19)9-4-2-1-3-5-9/h1-5,10-11H,6-8H2,(H,14,15)(H,16,17)
InChIKeyKFIJTZCFQIDGCR-UHFFFAOYSA-N
XLogP0.30
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.33
LogP ≤ 50.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

cis-(1R,2S)-2-(benzylcarbamoyl)cyclopropane-1-carboxylic acid
CID 51776902
N-[2-(benzenesulfonyl)ethyl]-2-methylpropanamide
CID 21034169
2-(2-benzylsulfinylethylcarbamoyl)cyclopropane-1-carboxylic acid
CID 119184717
1-[2-(benzenesulfonyl)ethyl]-2-(cyclobutylmethyl)guanidine;hydroiodide
CID 111065129
N-[2-(benzenesulfonyl)ethyl]-N',3,5-trimethylpiperidine-1-carboximidamide;hydroiodide
CID 111154439
2-[3-(2-phenylethoxy)propylcarbamoyl]cyclopropane-1-carboxylic acid
CID 119181917
cis-(1R,2S)-2-[2-(2-methoxyphenyl)ethylcarbamoyl]cyclopropane-1-carboxylic acid
CID 124674779
1-[2-(benzenesulfonyl)ethyl]-2-propylguanidine
CID 111065086
N-[2-(benzenesulfonyl)ethyl]-4-methylazepane-1-carboxamide
CID 86864238
2-[2-(4-fluorophenyl)ethylcarbamoyl]cyclopropane-1-carboxylic acid
CID 60792833
N-[3-(benzenesulfonyl)propyl]-4-[(2-methylcyclopropanecarbonyl)amino]benzamide
CID 60593361
2-[2-(1H-indol-3-yl)ethylcarbamoyl]cyclopropane-1-carboxylic acid
CID 60791887

Frequently Asked Questions

What is the IUPAC name of 2-[2-(benzenesulfonyl)ethylcarbamoyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 2-[2-(benzenesulfonyl)ethylcarbamoyl]cyclopropane-1-carboxylic acid (CID 119181231) is 2-[2-(benzenesulfonyl)ethylcarbamoyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 2-[2-(benzenesulfonyl)ethylcarbamoyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 2-[2-(benzenesulfonyl)ethylcarbamoyl]cyclopropane-1-carboxylic acid is O=C(O)C1CC1C(=O)NCCS(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[2-(benzenesulfonyl)ethylcarbamoyl]cyclopropane-1-carboxylic acid?
The InChIKey is KFIJTZCFQIDGCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO5S/c15-12(10-8-11(10)13(16)17)14-6-7-20(18,19)9-4-2-1-3-5-9/h1-5,10-11H,6-8H2,(H,14,15)(H,16,17).
What are the key properties of 2-[2-(benzenesulfonyl)ethylcarbamoyl]cyclopropane-1-carboxylic acid?
2-[2-(benzenesulfonyl)ethylcarbamoyl]cyclopropane-1-carboxylic acid has a molecular weight of 297.33 g/mol, XLogP of 0.30, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(benzenesulfonyl)ethylcarbamoyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 119181231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).