1-(3-methoxyanilino)-2-methylsulfonylcyclopentane-1-carboxylic acid

C14H19NO5S — CID 65045078

IUPAC1-(3-methoxyanilino)-2-methylsulfonylcyclopentane-1-carboxylic acid
SMILESCOc1cccc(NC2(C(=O)O)CCCC2S(C)(=O)=O)c1
InChIInChI=1S/C14H19NO5S/c1-20-11-6-3-5-10(9-11)15-14(13(16)17)8-4-7-12(14)21(2,18)19/h3,5-6,9,12,15H,4,7-8H2,1-2H3,(H,16,17)
InChIKeyVARABZREZHUAQI-UHFFFAOYSA-N
MW313.38 g/mol
LogP1.53
Rot. Bonds5

About 1-(3-methoxyanilino)-2-methylsulfonylcyclopentane-1-carboxylic acid

1-(3-methoxyanilino)-2-methylsulfonylcyclopentane-1-carboxylic acid (PubChem CID 65045078) has the molecular formula C14H19NO5S and a molecular weight of 313.38 g/mol. Its IUPAC name is 1-(3-methoxyanilino)-2-methylsulfonylcyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name1-(3-methoxyanilino)-2-methylsulfonylcyclopentane-1-carboxylic acid
PubChem CID65045078
Molecular FormulaC14H19NO5S
Molecular Weight313.38 g/mol
Exact Mass313.10
IUPAC Name1-(3-methoxyanilino)-2-methylsulfonylcyclopentane-1-carboxylic acid
SMILESCOc1cccc(NC2(C(=O)O)CCCC2S(C)(=O)=O)c1
InChIInChI=1S/C14H19NO5S/c1-20-11-6-3-5-10(9-11)15-14(13(16)17)8-4-7-12(14)21(2,18)19/h3,5-6,9,12,15H,4,7-8H2,1-2H3,(H,16,17)
InChIKeyVARABZREZHUAQI-UHFFFAOYSA-N
XLogP1.53
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3-methoxyanilino)-3-methylcyclopentane-1-carboxylic acid
CID 64513111
3-(3-methoxyanilino)-4-methylthiolane-3-carboxylic acid
CID 114285232
1-(3-methoxyanilino)-3,4-dimethylcyclohexane-1-carboxylic acid
CID 64744281
1-[(3-methoxyphenyl)carbamoyl]cyclobutane-1-carboxylic acid
CID 55034694
1-(3-methoxyanilino)-3,3-dimethylcyclopentane-1-carboxylic acid
CID 80700013
3-(3-methoxyanilino)-1,1-dioxothiane-3-carboxylic acid
CID 63910469
N-cyclopropyl-4-(3-methoxyanilino)piperidine-4-carboxamide
CID 155872355
N-(2,2-dimethylcyclopentyl)-3-methoxyaniline
CID 79864652
2,2-dicyclopropyl-2-(3-methoxyanilino)acetic acid
CID 112743373
(3aS,6aR)-2-[(3-methoxyphenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122073446
N-(3-methoxyphenyl)-1-phenylcyclopentane-1-carboxamide
CID 1455676
4-cyclopentyl-4-hydroxy-N-(3-methoxyphenyl)piperidine-1-carboxamide
CID 23071820

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxyanilino)-2-methylsulfonylcyclopentane-1-carboxylic acid?
The IUPAC name of 1-(3-methoxyanilino)-2-methylsulfonylcyclopentane-1-carboxylic acid (CID 65045078) is 1-(3-methoxyanilino)-2-methylsulfonylcyclopentane-1-carboxylic acid.
What is the SMILES notation for 1-(3-methoxyanilino)-2-methylsulfonylcyclopentane-1-carboxylic acid?
The canonical SMILES for 1-(3-methoxyanilino)-2-methylsulfonylcyclopentane-1-carboxylic acid is COc1cccc(NC2(C(=O)O)CCCC2S(C)(=O)=O)c1.
What is the InChIKey of 1-(3-methoxyanilino)-2-methylsulfonylcyclopentane-1-carboxylic acid?
The InChIKey is VARABZREZHUAQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO5S/c1-20-11-6-3-5-10(9-11)15-14(13(16)17)8-4-7-12(14)21(2,18)19/h3,5-6,9,12,15H,4,7-8H2,1-2H3,(H,16,17).
What are the key properties of 1-(3-methoxyanilino)-2-methylsulfonylcyclopentane-1-carboxylic acid?
1-(3-methoxyanilino)-2-methylsulfonylcyclopentane-1-carboxylic acid has a molecular weight of 313.38 g/mol, XLogP of 1.53, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxyanilino)-2-methylsulfonylcyclopentane-1-carboxylic acid is sourced from PubChem (CID 65045078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).