methyl 3-(3-amino-4-methylpyrrolidin-1-yl)sulfonyl-4-methylbenzoate

C14H20N2O4S — CID 103576268

IUPACmethyl 3-(3-amino-4-methylpyrrolidin-1-yl)sulfonyl-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(S(=O)(=O)N2CC(C)C(N)C2)c1
InChIInChI=1S/C14H20N2O4S/c1-9-4-5-11(14(17)20-3)6-13(9)21(18,19)16-7-10(2)12(15)8-16/h4-6,10,12H,7-8,15H2,1-3H3
InChIKeyJNJHGPAUFWIKBC-UHFFFAOYSA-N
MW312.39 g/mol
LogP0.75
Rot. Bonds3

About methyl 3-(3-amino-4-methylpyrrolidin-1-yl)sulfonyl-4-methylbenzoate

methyl 3-(3-amino-4-methylpyrrolidin-1-yl)sulfonyl-4-methylbenzoate (PubChem CID 103576268) has the molecular formula C14H20N2O4S and a molecular weight of 312.39 g/mol. Its IUPAC name is methyl 3-(3-amino-4-methylpyrrolidin-1-yl)sulfonyl-4-methylbenzoate.

Molecular Properties

Compound Namemethyl 3-(3-amino-4-methylpyrrolidin-1-yl)sulfonyl-4-methylbenzoate
PubChem CID103576268
Molecular FormulaC14H20N2O4S
Molecular Weight312.39 g/mol
Exact Mass312.11
IUPAC Namemethyl 3-(3-amino-4-methylpyrrolidin-1-yl)sulfonyl-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(S(=O)(=O)N2CC(C)C(N)C2)c1
InChIInChI=1S/C14H20N2O4S/c1-9-4-5-11(14(17)20-3)6-13(9)21(18,19)16-7-10(2)12(15)8-16/h4-6,10,12H,7-8,15H2,1-3H3
InChIKeyJNJHGPAUFWIKBC-UHFFFAOYSA-N
XLogP0.75
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]sulfonyl-4-methylbenzoate
CID 120767147
(3S,4S)-1-(4-methoxycarbonyl-2-methylphenyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid
CID 122104073
1-(5-chloro-2-methylphenyl)sulfonyl-4-methylpyrrolidin-3-amine
CID 103576451
methyl 3-(3-hydroxypyrrolidin-1-yl)sulfonyl-4-methylbenzoate
CID 62916612
methyl 4-methyl-3-[3-(methylamino)pyrrolidin-1-yl]sulfonylbenzoate;hydrochloride
CID 119963116
methyl 4-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]sulfonyl-3-methylbenzoate;hydrochloride
CID 120766842
methyl 4-methyl-3-piperazin-1-ylsulfonylbenzoate;hydrochloride
CID 119961823
(3S,4S)-1-(5-methoxycarbonyl-2,3-dimethylphenyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid
CID 122104065
ethyl 3-[[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]sulfonyl]-4-methylbenzoate
CID 120714029
methyl 4-chloro-3-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]sulfonylbenzoate
CID 30872303
methyl 3-[4-(cyclopropylmethylamino)piperidin-1-yl]sulfonyl-4-methylbenzoate
CID 119987827
methyl 3-methyl-4-(3-methylpiperazin-1-yl)sulfonylbenzoate
CID 119982237

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-amino-4-methylpyrrolidin-1-yl)sulfonyl-4-methylbenzoate?
The IUPAC name of methyl 3-(3-amino-4-methylpyrrolidin-1-yl)sulfonyl-4-methylbenzoate (CID 103576268) is methyl 3-(3-amino-4-methylpyrrolidin-1-yl)sulfonyl-4-methylbenzoate.
What is the SMILES notation for methyl 3-(3-amino-4-methylpyrrolidin-1-yl)sulfonyl-4-methylbenzoate?
The canonical SMILES for methyl 3-(3-amino-4-methylpyrrolidin-1-yl)sulfonyl-4-methylbenzoate is COC(=O)c1ccc(C)c(S(=O)(=O)N2CC(C)C(N)C2)c1.
What is the InChIKey of methyl 3-(3-amino-4-methylpyrrolidin-1-yl)sulfonyl-4-methylbenzoate?
The InChIKey is JNJHGPAUFWIKBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4S/c1-9-4-5-11(14(17)20-3)6-13(9)21(18,19)16-7-10(2)12(15)8-16/h4-6,10,12H,7-8,15H2,1-3H3.
What are the key properties of methyl 3-(3-amino-4-methylpyrrolidin-1-yl)sulfonyl-4-methylbenzoate?
methyl 3-(3-amino-4-methylpyrrolidin-1-yl)sulfonyl-4-methylbenzoate has a molecular weight of 312.39 g/mol, XLogP of 0.75, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-amino-4-methylpyrrolidin-1-yl)sulfonyl-4-methylbenzoate is sourced from PubChem (CID 103576268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).