methyl 4-methyl-3-[3-(methylamino)pyrrolidin-1-yl]sulfonylbenzoate;hydrochloride

C14H21ClN2O4S — CID 119963116

IUPACmethyl 4-methyl-3-[3-(methylamino)pyrrolidin-1-yl]sulfonylbenzoate;hydrochloride
SMILESCNC1CCN(S(=O)(=O)c2cc(C(=O)OC)ccc2C)C1.Cl
InChIInChI=1S/C14H20N2O4S.ClH/c1-10-4-5-11(14(17)20-3)8-13(10)21(18,19)16-7-6-12(9-16)15-2;/h4-5,8,12,15H,6-7,9H2,1-3H3;1H
InChIKeyDXJBVPLFZMDJCL-UHFFFAOYSA-N
MW348.85 g/mol
LogP1.19
Rot. Bonds4

About methyl 4-methyl-3-[3-(methylamino)pyrrolidin-1-yl]sulfonylbenzoate;hydrochloride

methyl 4-methyl-3-[3-(methylamino)pyrrolidin-1-yl]sulfonylbenzoate;hydrochloride (PubChem CID 119963116) has the molecular formula C14H21ClN2O4S and a molecular weight of 348.85 g/mol. Its IUPAC name is methyl 4-methyl-3-[3-(methylamino)pyrrolidin-1-yl]sulfonylbenzoate;hydrochloride.

Molecular Properties

Compound Namemethyl 4-methyl-3-[3-(methylamino)pyrrolidin-1-yl]sulfonylbenzoate;hydrochloride
PubChem CID119963116
Molecular FormulaC14H21ClN2O4S
Molecular Weight348.85 g/mol
Exact Mass348.09
IUPAC Namemethyl 4-methyl-3-[3-(methylamino)pyrrolidin-1-yl]sulfonylbenzoate;hydrochloride
SMILESCNC1CCN(S(=O)(=O)c2cc(C(=O)OC)ccc2C)C1.Cl
InChIInChI=1S/C14H20N2O4S.ClH/c1-10-4-5-11(14(17)20-3)8-13(10)21(18,19)16-7-6-12(9-16)15-2;/h4-5,8,12,15H,6-7,9H2,1-3H3;1H
InChIKeyDXJBVPLFZMDJCL-UHFFFAOYSA-N
XLogP1.19
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.85
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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methyl 3,4-dimethyl-5-[3-(methylamino)piperidin-1-yl]sulfonylbenzoate;hydrochloride
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methyl 4-methyl-3-piperazin-1-ylsulfonylbenzoate;hydrochloride
CID 119961823
methyl 3-(3-amino-4-methylpyrrolidin-1-yl)sulfonyl-4-methylbenzoate
CID 103576268
methyl 4-[4-(cyclopropylmethylamino)piperidin-1-yl]sulfonyl-3-methylbenzoate;hydrochloride
CID 119987849
1-(2,5-dimethylphenyl)sulfonyl-N-methylpiperidin-4-amine;hydrochloride
CID 119980300
methyl 4-chloro-3-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]sulfonylbenzoate
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[4-(methylamino)piperidin-1-yl]-(4-methyl-3-piperidin-1-ylsulfonylphenyl)methanone
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methyl 4-methyl-3-(2-methylpiperazin-1-yl)sulfonylbenzoate
CID 62671544

Frequently Asked Questions

What is the IUPAC name of methyl 4-methyl-3-[3-(methylamino)pyrrolidin-1-yl]sulfonylbenzoate;hydrochloride?
The IUPAC name of methyl 4-methyl-3-[3-(methylamino)pyrrolidin-1-yl]sulfonylbenzoate;hydrochloride (CID 119963116) is methyl 4-methyl-3-[3-(methylamino)pyrrolidin-1-yl]sulfonylbenzoate;hydrochloride.
What is the SMILES notation for methyl 4-methyl-3-[3-(methylamino)pyrrolidin-1-yl]sulfonylbenzoate;hydrochloride?
The canonical SMILES for methyl 4-methyl-3-[3-(methylamino)pyrrolidin-1-yl]sulfonylbenzoate;hydrochloride is CNC1CCN(S(=O)(=O)c2cc(C(=O)OC)ccc2C)C1.Cl.
What is the InChIKey of methyl 4-methyl-3-[3-(methylamino)pyrrolidin-1-yl]sulfonylbenzoate;hydrochloride?
The InChIKey is DXJBVPLFZMDJCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4S.ClH/c1-10-4-5-11(14(17)20-3)8-13(10)21(18,19)16-7-6-12(9-16)15-2;/h4-5,8,12,15H,6-7,9H2,1-3H3;1H.
What are the key properties of methyl 4-methyl-3-[3-(methylamino)pyrrolidin-1-yl]sulfonylbenzoate;hydrochloride?
methyl 4-methyl-3-[3-(methylamino)pyrrolidin-1-yl]sulfonylbenzoate;hydrochloride has a molecular weight of 348.85 g/mol, XLogP of 1.19, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methyl-3-[3-(methylamino)pyrrolidin-1-yl]sulfonylbenzoate;hydrochloride is sourced from PubChem (CID 119963116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).