methyl 3-chloro-4-[3-(methylaminomethyl)piperidin-1-yl]sulfonylbenzoate

C15H21ClN2O4S — CID 119961224

IUPACmethyl 3-chloro-4-[3-(methylaminomethyl)piperidin-1-yl]sulfonylbenzoate
SMILESCNCC1CCCN(S(=O)(=O)c2ccc(C(=O)OC)cc2Cl)C1
InChIInChI=1S/C15H21ClN2O4S/c1-17-9-11-4-3-7-18(10-11)23(20,21)14-6-5-12(8-13(14)16)15(19)22-2/h5-6,8,11,17H,3-4,7,9-10H2,1-2H3
InChIKeyJWTASNHLMZJJEI-UHFFFAOYSA-N
MW360.86 g/mol
LogP1.75
Rot. Bonds5

About methyl 3-chloro-4-[3-(methylaminomethyl)piperidin-1-yl]sulfonylbenzoate

methyl 3-chloro-4-[3-(methylaminomethyl)piperidin-1-yl]sulfonylbenzoate (PubChem CID 119961224) has the molecular formula C15H21ClN2O4S and a molecular weight of 360.86 g/mol. Its IUPAC name is methyl 3-chloro-4-[3-(methylaminomethyl)piperidin-1-yl]sulfonylbenzoate.

Molecular Properties

Compound Namemethyl 3-chloro-4-[3-(methylaminomethyl)piperidin-1-yl]sulfonylbenzoate
PubChem CID119961224
Molecular FormulaC15H21ClN2O4S
Molecular Weight360.86 g/mol
Exact Mass360.09
IUPAC Namemethyl 3-chloro-4-[3-(methylaminomethyl)piperidin-1-yl]sulfonylbenzoate
SMILESCNCC1CCCN(S(=O)(=O)c2ccc(C(=O)OC)cc2Cl)C1
InChIInChI=1S/C15H21ClN2O4S/c1-17-9-11-4-3-7-18(10-11)23(20,21)14-6-5-12(8-13(14)16)15(19)22-2/h5-6,8,11,17H,3-4,7,9-10H2,1-2H3
InChIKeyJWTASNHLMZJJEI-UHFFFAOYSA-N
XLogP1.75
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.86
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 3-chloro-4-[3-(methylaminomethyl)piperidin-1-yl]sulfonylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 4-(4-aminopiperidin-1-yl)sulfonyl-3-chlorobenzoate
CID 119959200
1-[1-(4-chloro-2-methylphenyl)sulfonylpiperidin-3-yl]-N-methylmethanamine
CID 61206042
methyl 4-[3-(methylaminomethyl)pyrrolidin-1-yl]sulfonylbenzoate;hydrochloride
CID 119977610
methyl 4-chloro-3-[[3-(methylaminomethyl)piperidin-1-yl]methyl]benzoate
CID 120835692
1-[1-(4-chloro-2-fluorophenyl)sulfonylpiperidin-3-yl]-N-methylmethanamine;hydrochloride
CID 119961191
methyl 4-chloro-3-[(3S)-3-hydroxypiperidin-1-yl]sulfonylbenzoate
CID 107225197
(4-methoxy-3-pyrrolidin-1-ylsulfonylphenyl)-[3-(methylaminomethyl)piperidin-1-yl]methanone
CID 119396993
methyl 4-chloro-3-[[3-(methylaminomethyl)pyrrolidin-1-yl]methyl]benzoate
CID 120838389
methyl 2-[3-(methylaminomethyl)pyrrolidin-1-yl]sulfonylbenzoate
CID 63264152
1-[(3R)-1-(2-chloro-3-methylphenyl)sulfonylpiperidin-3-yl]-N-methylmethanamine
CID 124688243
(2S,3S)-1-(2-chloro-4-methoxycarbonylphenyl)sulfonyl-2-methylpiperidine-3-carboxylic acid
CID 122105195
[2-[3-(methylaminomethyl)piperidin-1-yl]sulfonylphenyl]-phenylmethanone;hydrochloride
CID 120999042

Frequently Asked Questions

What is the IUPAC name of methyl 3-chloro-4-[3-(methylaminomethyl)piperidin-1-yl]sulfonylbenzoate?
The IUPAC name of methyl 3-chloro-4-[3-(methylaminomethyl)piperidin-1-yl]sulfonylbenzoate (CID 119961224) is methyl 3-chloro-4-[3-(methylaminomethyl)piperidin-1-yl]sulfonylbenzoate.
What is the SMILES notation for methyl 3-chloro-4-[3-(methylaminomethyl)piperidin-1-yl]sulfonylbenzoate?
The canonical SMILES for methyl 3-chloro-4-[3-(methylaminomethyl)piperidin-1-yl]sulfonylbenzoate is CNCC1CCCN(S(=O)(=O)c2ccc(C(=O)OC)cc2Cl)C1.
What is the InChIKey of methyl 3-chloro-4-[3-(methylaminomethyl)piperidin-1-yl]sulfonylbenzoate?
The InChIKey is JWTASNHLMZJJEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN2O4S/c1-17-9-11-4-3-7-18(10-11)23(20,21)14-6-5-12(8-13(14)16)15(19)22-2/h5-6,8,11,17H,3-4,7,9-10H2,1-2H3.
What are the key properties of methyl 3-chloro-4-[3-(methylaminomethyl)piperidin-1-yl]sulfonylbenzoate?
methyl 3-chloro-4-[3-(methylaminomethyl)piperidin-1-yl]sulfonylbenzoate has a molecular weight of 360.86 g/mol, XLogP of 1.75, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-chloro-4-[3-(methylaminomethyl)piperidin-1-yl]sulfonylbenzoate is sourced from PubChem (CID 119961224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).