methyl 3-methyl-4-[(2-methylsulfonylcyclopentyl)amino]benzoate

C15H21NO4S — CID 65044287

IUPACmethyl 3-methyl-4-[(2-methylsulfonylcyclopentyl)amino]benzoate
SMILESCOC(=O)c1ccc(NC2CCCC2S(C)(=O)=O)c(C)c1
InChIInChI=1S/C15H21NO4S/c1-10-9-11(15(17)20-2)7-8-12(10)16-13-5-4-6-14(13)21(3,18)19/h7-9,13-14,16H,4-6H2,1-3H3
InChIKeyZWANCDSLIIIZSZ-UHFFFAOYSA-N
MW311.40 g/mol
LogP2.16
Rot. Bonds4

About methyl 3-methyl-4-[(2-methylsulfonylcyclopentyl)amino]benzoate

methyl 3-methyl-4-[(2-methylsulfonylcyclopentyl)amino]benzoate (PubChem CID 65044287) has the molecular formula C15H21NO4S and a molecular weight of 311.40 g/mol. Its IUPAC name is methyl 3-methyl-4-[(2-methylsulfonylcyclopentyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 3-methyl-4-[(2-methylsulfonylcyclopentyl)amino]benzoate
PubChem CID65044287
Molecular FormulaC15H21NO4S
Molecular Weight311.40 g/mol
Exact Mass311.12
IUPAC Namemethyl 3-methyl-4-[(2-methylsulfonylcyclopentyl)amino]benzoate
SMILESCOC(=O)c1ccc(NC2CCCC2S(C)(=O)=O)c(C)c1
InChIInChI=1S/C15H21NO4S/c1-10-9-11(15(17)20-2)7-8-12(10)16-13-5-4-6-14(13)21(3,18)19/h7-9,13-14,16H,4-6H2,1-3H3
InChIKeyZWANCDSLIIIZSZ-UHFFFAOYSA-N
XLogP2.16
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.40
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-(cyclopentylamino)-3-methylbenzoate
CID 43730521
methyl 2-methyl-3-[(2-methylsulfonylcyclopentyl)amino]benzoate
CID 65043932
2,6-dimethyl-3-[(2-methylsulfonylcyclopentyl)amino]phenol
CID 65043853
methyl 3-methyl-4-(thian-3-ylamino)benzoate
CID 62871262
methyl 4-[(3,5-dimethylcyclohexyl)amino]-3-methylbenzoate
CID 64752950
5-bromo-2-methyl-N-(2-methylsulfonylcyclopentyl)aniline
CID 65044140
methyl 3-methyl-4-(oxepan-4-ylamino)benzoate
CID 65081947
2-methyl-5-[(2-methylsulfonylcyclopentyl)amino]phenol
CID 107700094
methyl 3-methyl-4-[(4-methylsulfonylphenyl)sulfonylamino]benzoate
CID 25469548
methyl 3-methyl-4-[(3-propan-2-ylcyclobutyl)amino]benzoate
CID 103561438
2-bromo-5-methyl-N-(2-methylsulfonylcyclopentyl)aniline
CID 82761934
methyl 4-[[2-(cyclopentylamino)acetyl]amino]-3-methylbenzoate
CID 60849797

Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-4-[(2-methylsulfonylcyclopentyl)amino]benzoate?
The IUPAC name of methyl 3-methyl-4-[(2-methylsulfonylcyclopentyl)amino]benzoate (CID 65044287) is methyl 3-methyl-4-[(2-methylsulfonylcyclopentyl)amino]benzoate.
What is the SMILES notation for methyl 3-methyl-4-[(2-methylsulfonylcyclopentyl)amino]benzoate?
The canonical SMILES for methyl 3-methyl-4-[(2-methylsulfonylcyclopentyl)amino]benzoate is COC(=O)c1ccc(NC2CCCC2S(C)(=O)=O)c(C)c1.
What is the InChIKey of methyl 3-methyl-4-[(2-methylsulfonylcyclopentyl)amino]benzoate?
The InChIKey is ZWANCDSLIIIZSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4S/c1-10-9-11(15(17)20-2)7-8-12(10)16-13-5-4-6-14(13)21(3,18)19/h7-9,13-14,16H,4-6H2,1-3H3.
What are the key properties of methyl 3-methyl-4-[(2-methylsulfonylcyclopentyl)amino]benzoate?
methyl 3-methyl-4-[(2-methylsulfonylcyclopentyl)amino]benzoate has a molecular weight of 311.40 g/mol, XLogP of 2.16, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-4-[(2-methylsulfonylcyclopentyl)amino]benzoate is sourced from PubChem (CID 65044287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).