2-(2-benzylsulfinylethylcarbamoyl)cyclopropane-1-carboxylic acid

C14H17NO4S — CID 119184717

IUPAC2-(2-benzylsulfinylethylcarbamoyl)cyclopropane-1-carboxylic acid
SMILESO=C(O)C1CC1C(=O)NCCS(=O)Cc1ccccc1
InChIInChI=1S/C14H17NO4S/c16-13(11-8-12(11)14(17)18)15-6-7-20(19)9-10-4-2-1-3-5-10/h1-5,11-12H,6-9H2,(H,15,16)(H,17,18)
InChIKeyQSORWAIVKMSMMD-UHFFFAOYSA-N
MW295.36 g/mol
LogP0.77
Rot. Bonds7

About 2-(2-benzylsulfinylethylcarbamoyl)cyclopropane-1-carboxylic acid

2-(2-benzylsulfinylethylcarbamoyl)cyclopropane-1-carboxylic acid (PubChem CID 119184717) has the molecular formula C14H17NO4S and a molecular weight of 295.36 g/mol. Its IUPAC name is 2-(2-benzylsulfinylethylcarbamoyl)cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2-(2-benzylsulfinylethylcarbamoyl)cyclopropane-1-carboxylic acid
PubChem CID119184717
Molecular FormulaC14H17NO4S
Molecular Weight295.36 g/mol
Exact Mass295.09
IUPAC Name2-(2-benzylsulfinylethylcarbamoyl)cyclopropane-1-carboxylic acid
SMILESO=C(O)C1CC1C(=O)NCCS(=O)Cc1ccccc1
InChIInChI=1S/C14H17NO4S/c16-13(11-8-12(11)14(17)18)15-6-7-20(19)9-10-4-2-1-3-5-10/h1-5,11-12H,6-9H2,(H,15,16)(H,17,18)
InChIKeyQSORWAIVKMSMMD-UHFFFAOYSA-N
XLogP0.77
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-(2-benzylsulfinylethylcarbamoyl)cyclopropane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

cis-(1R,2S)-2-(benzylcarbamoyl)cyclopropane-1-carboxylic acid
CID 51776902
(3S,4S)-1-(2-benzylsulfinylethylcarbamoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122002692
2-[3-(2-phenylethoxy)propylcarbamoyl]cyclopropane-1-carboxylic acid
CID 119181917
N-[2-[(R)-benzylsulfinyl]ethyl]-3,3,3-trifluoropropanamide
CID 97082580
2-[2-(benzenesulfonyl)ethylcarbamoyl]cyclopropane-1-carboxylic acid
CID 119181231
1-(2-benzylsulfinylethylcarbamoyl)piperidine-3-carboxylic acid
CID 122002690
1-N-(2-phenylethyl)-2-N-propylcyclopropane-1,2-dicarboxamide
CID 109130457
N-[2-[(R)-benzylsulfinyl]ethyl]-4-methylbenzamide
CID 95619655
N-[2-[(S)-benzylsulfinyl]ethyl]-N'-(2-methylphenyl)oxamide
CID 95770934
2-[2-(4-fluorophenyl)ethylcarbamoyl]cyclopropane-1-carboxylic acid
CID 60792833
1-(2-benzylsulfinylethyl)-3-[(4-methylphenyl)methyl]urea
CID 56787573
cis-(1R,2S)-2-methyl-N-(3-phenylpropyl)cyclopropane-1-carboxamide
CID 94014482

Frequently Asked Questions

What is the IUPAC name of 2-(2-benzylsulfinylethylcarbamoyl)cyclopropane-1-carboxylic acid?
The IUPAC name of 2-(2-benzylsulfinylethylcarbamoyl)cyclopropane-1-carboxylic acid (CID 119184717) is 2-(2-benzylsulfinylethylcarbamoyl)cyclopropane-1-carboxylic acid.
What is the SMILES notation for 2-(2-benzylsulfinylethylcarbamoyl)cyclopropane-1-carboxylic acid?
The canonical SMILES for 2-(2-benzylsulfinylethylcarbamoyl)cyclopropane-1-carboxylic acid is O=C(O)C1CC1C(=O)NCCS(=O)Cc1ccccc1.
What is the InChIKey of 2-(2-benzylsulfinylethylcarbamoyl)cyclopropane-1-carboxylic acid?
The InChIKey is QSORWAIVKMSMMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO4S/c16-13(11-8-12(11)14(17)18)15-6-7-20(19)9-10-4-2-1-3-5-10/h1-5,11-12H,6-9H2,(H,15,16)(H,17,18).
What are the key properties of 2-(2-benzylsulfinylethylcarbamoyl)cyclopropane-1-carboxylic acid?
2-(2-benzylsulfinylethylcarbamoyl)cyclopropane-1-carboxylic acid has a molecular weight of 295.36 g/mol, XLogP of 0.77, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-benzylsulfinylethylcarbamoyl)cyclopropane-1-carboxylic acid is sourced from PubChem (CID 119184717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).