3-(4-bromophenyl)sulfanyl-1-(cyclopropylamino)cyclopentane-1-carboxylic acid

C15H18BrNO2S — CID 79653433

IUPAC3-(4-bromophenyl)sulfanyl-1-(cyclopropylamino)cyclopentane-1-carboxylic acid
SMILESO=C(O)C1(NC2CC2)CCC(Sc2ccc(Br)cc2)C1
InChIInChI=1S/C15H18BrNO2S/c16-10-1-5-12(6-2-10)20-13-7-8-15(9-13,14(18)19)17-11-3-4-11/h1-2,5-6,11,13,17H,3-4,7-9H2,(H,18,19)
InChIKeyVNPGJBSDQXJFRQ-UHFFFAOYSA-N
MW356.29 g/mol
LogP3.67
Rot. Bonds5

About 3-(4-bromophenyl)sulfanyl-1-(cyclopropylamino)cyclopentane-1-carboxylic acid

3-(4-bromophenyl)sulfanyl-1-(cyclopropylamino)cyclopentane-1-carboxylic acid (PubChem CID 79653433) has the molecular formula C15H18BrNO2S and a molecular weight of 356.29 g/mol. Its IUPAC name is 3-(4-bromophenyl)sulfanyl-1-(cyclopropylamino)cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name3-(4-bromophenyl)sulfanyl-1-(cyclopropylamino)cyclopentane-1-carboxylic acid
PubChem CID79653433
Molecular FormulaC15H18BrNO2S
Molecular Weight356.29 g/mol
Exact Mass355.02
IUPAC Name3-(4-bromophenyl)sulfanyl-1-(cyclopropylamino)cyclopentane-1-carboxylic acid
SMILESO=C(O)C1(NC2CC2)CCC(Sc2ccc(Br)cc2)C1
InChIInChI=1S/C15H18BrNO2S/c16-10-1-5-12(6-2-10)20-13-7-8-15(9-13,14(18)19)17-11-3-4-11/h1-2,5-6,11,13,17H,3-4,7-9H2,(H,18,19)
InChIKeyVNPGJBSDQXJFRQ-UHFFFAOYSA-N
XLogP3.67
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.29
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(cyclopropylamino)-3-(2-fluorophenyl)sulfanylcyclopentane-1-carboxylic acid
CID 79653844
methyl 3-(4-chlorophenyl)sulfanyl-1-(cyclopropylamino)cyclopentane-1-carboxylate
CID 79644984
1-(cyclopropylamino)-3-pyridin-2-ylsulfanylcyclopentane-1-carboxylic acid
CID 79654393
1-(cyclopropylamino)-3-(2,4-dimethylphenyl)sulfanylcyclopentane-1-carboxylic acid
CID 79645241
3-(4-methoxyphenyl)sulfanyl-1-(methylamino)cyclopentane-1-carboxylic acid
CID 79654085
3-cyclohexylsulfanyl-1-(cyclopropylamino)cyclopentane-1-carboxylic acid
CID 79653391
3-[(4-chlorophenyl)methylsulfanyl]-1-(cyclopropylamino)cyclopentane-1-carboxylic acid
CID 114791652
1-(cyclopropylamino)-3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]cyclopentane-1-carboxylic acid
CID 115383599
3-(4-bromophenyl)sulfanyl-1-(propylamino)cyclohexane-1-carboxamide
CID 79635701
3-(3-bromophenyl)sulfanyl-1-(methylamino)cyclohexane-1-carboxylic acid
CID 79634675
4-(4-bromophenyl)sulfanylcyclohexane-1-carboxylic acid
CID 117033587
3-(3,4-difluorophenyl)sulfanyl-1-(ethylamino)cyclopentane-1-carboxylic acid
CID 79654443

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)sulfanyl-1-(cyclopropylamino)cyclopentane-1-carboxylic acid?
The IUPAC name of 3-(4-bromophenyl)sulfanyl-1-(cyclopropylamino)cyclopentane-1-carboxylic acid (CID 79653433) is 3-(4-bromophenyl)sulfanyl-1-(cyclopropylamino)cyclopentane-1-carboxylic acid.
What is the SMILES notation for 3-(4-bromophenyl)sulfanyl-1-(cyclopropylamino)cyclopentane-1-carboxylic acid?
The canonical SMILES for 3-(4-bromophenyl)sulfanyl-1-(cyclopropylamino)cyclopentane-1-carboxylic acid is O=C(O)C1(NC2CC2)CCC(Sc2ccc(Br)cc2)C1.
What is the InChIKey of 3-(4-bromophenyl)sulfanyl-1-(cyclopropylamino)cyclopentane-1-carboxylic acid?
The InChIKey is VNPGJBSDQXJFRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrNO2S/c16-10-1-5-12(6-2-10)20-13-7-8-15(9-13,14(18)19)17-11-3-4-11/h1-2,5-6,11,13,17H,3-4,7-9H2,(H,18,19).
What are the key properties of 3-(4-bromophenyl)sulfanyl-1-(cyclopropylamino)cyclopentane-1-carboxylic acid?
3-(4-bromophenyl)sulfanyl-1-(cyclopropylamino)cyclopentane-1-carboxylic acid has a molecular weight of 356.29 g/mol, XLogP of 3.67, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)sulfanyl-1-(cyclopropylamino)cyclopentane-1-carboxylic acid is sourced from PubChem (CID 79653433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).