dimethyl 5-[3-(aminomethyl)pyrrolidin-1-yl]sulfonylbenzene-1,3-dicarboxylate;hydrochloride

C15H21ClN2O6S — CID 119972049

IUPACdimethyl 5-[3-(aminomethyl)pyrrolidin-1-yl]sulfonylbenzene-1,3-dicarboxylate;hydrochloride
SMILESCOC(=O)c1cc(C(=O)OC)cc(S(=O)(=O)N2CCC(CN)C2)c1.Cl
InChIInChI=1S/C15H20N2O6S.ClH/c1-22-14(18)11-5-12(15(19)23-2)7-13(6-11)24(20,21)17-4-3-10(8-16)9-17;/h5-7,10H,3-4,8-9,16H2,1-2H3;1H
InChIKeyPZXUJTFWOWKVMF-UHFFFAOYSA-N
MW392.86 g/mol
LogP0.65
Rot. Bonds5

About dimethyl 5-[3-(aminomethyl)pyrrolidin-1-yl]sulfonylbenzene-1,3-dicarboxylate;hydrochloride

dimethyl 5-[3-(aminomethyl)pyrrolidin-1-yl]sulfonylbenzene-1,3-dicarboxylate;hydrochloride (PubChem CID 119972049) has the molecular formula C15H21ClN2O6S and a molecular weight of 392.86 g/mol. Its IUPAC name is dimethyl 5-[3-(aminomethyl)pyrrolidin-1-yl]sulfonylbenzene-1,3-dicarboxylate;hydrochloride.

Molecular Properties

Compound Namedimethyl 5-[3-(aminomethyl)pyrrolidin-1-yl]sulfonylbenzene-1,3-dicarboxylate;hydrochloride
PubChem CID119972049
Molecular FormulaC15H21ClN2O6S
Molecular Weight392.86 g/mol
Exact Mass392.08
IUPAC Namedimethyl 5-[3-(aminomethyl)pyrrolidin-1-yl]sulfonylbenzene-1,3-dicarboxylate;hydrochloride
SMILESCOC(=O)c1cc(C(=O)OC)cc(S(=O)(=O)N2CCC(CN)C2)c1.Cl
InChIInChI=1S/C15H20N2O6S.ClH/c1-22-14(18)11-5-12(15(19)23-2)7-13(6-11)24(20,21)17-4-3-10(8-16)9-17;/h5-7,10H,3-4,8-9,16H2,1-2H3;1H
InChIKeyPZXUJTFWOWKVMF-UHFFFAOYSA-N
XLogP0.65
TPSA116.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.86
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 3-[4-(aminomethyl)piperidin-1-yl]sulfonylbenzoate;hydrochloride
CID 119963710
dimethyl 5-[(3R)-3-[ethyl(methyl)amino]pyrrolidin-1-yl]sulfonylbenzene-1,3-dicarboxylate
CID 99799663
dimethyl 5-[4-(methylamino)piperidin-1-yl]sulfonylbenzene-1,3-dicarboxylate
CID 119980073
1-[3,5-bis(methoxycarbonyl)phenyl]sulfonylpiperidine-4-carboxylic acid
CID 45475258
dimethyl 5-[3-(1-aminoethyl)piperidin-1-yl]sulfonylbenzene-1,3-dicarboxylate;hydrochloride
CID 119984455
methyl 4-[3-(methylaminomethyl)pyrrolidin-1-yl]sulfonylbenzoate;hydrochloride
CID 119977610
dimethyl 5-[2-(aminomethyl)piperidin-1-yl]sulfonylbenzene-1,3-dicarboxylate
CID 119969379
[1-(3,4,5-trifluorophenyl)sulfonylpyrrolidin-3-yl]methanamine;hydrochloride
CID 119972228
methyl 4-[4-(aminomethyl)piperidin-1-yl]sulfonyl-3-methylbenzoate
CID 119963969
methyl 2-[3-(aminomethyl)pyrrolidin-1-yl]sulfonyl-6-fluorobenzoate
CID 119972305
methyl 3-[[4-(aminomethyl)piperidin-1-yl]sulfonylmethyl]benzoate;hydrochloride
CID 119964023
methyl 3-[(3R)-3-(hydroxymethyl)piperidin-1-yl]sulfonylbenzoate
CID 142526570

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[3-(aminomethyl)pyrrolidin-1-yl]sulfonylbenzene-1,3-dicarboxylate;hydrochloride?
The IUPAC name of dimethyl 5-[3-(aminomethyl)pyrrolidin-1-yl]sulfonylbenzene-1,3-dicarboxylate;hydrochloride (CID 119972049) is dimethyl 5-[3-(aminomethyl)pyrrolidin-1-yl]sulfonylbenzene-1,3-dicarboxylate;hydrochloride.
What is the SMILES notation for dimethyl 5-[3-(aminomethyl)pyrrolidin-1-yl]sulfonylbenzene-1,3-dicarboxylate;hydrochloride?
The canonical SMILES for dimethyl 5-[3-(aminomethyl)pyrrolidin-1-yl]sulfonylbenzene-1,3-dicarboxylate;hydrochloride is COC(=O)c1cc(C(=O)OC)cc(S(=O)(=O)N2CCC(CN)C2)c1.Cl.
What is the InChIKey of dimethyl 5-[3-(aminomethyl)pyrrolidin-1-yl]sulfonylbenzene-1,3-dicarboxylate;hydrochloride?
The InChIKey is PZXUJTFWOWKVMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O6S.ClH/c1-22-14(18)11-5-12(15(19)23-2)7-13(6-11)24(20,21)17-4-3-10(8-16)9-17;/h5-7,10H,3-4,8-9,16H2,1-2H3;1H.
What are the key properties of dimethyl 5-[3-(aminomethyl)pyrrolidin-1-yl]sulfonylbenzene-1,3-dicarboxylate;hydrochloride?
dimethyl 5-[3-(aminomethyl)pyrrolidin-1-yl]sulfonylbenzene-1,3-dicarboxylate;hydrochloride has a molecular weight of 392.86 g/mol, XLogP of 0.65, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[3-(aminomethyl)pyrrolidin-1-yl]sulfonylbenzene-1,3-dicarboxylate;hydrochloride is sourced from PubChem (CID 119972049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).