methyl 2-[[1-(3,4-dimethoxyphenyl)sulfonylpiperidine-3-carbonyl]amino]benzoate

C22H26N2O7S — CID 4279924

IUPACmethyl 2-[[1-(3,4-dimethoxyphenyl)sulfonylpiperidine-3-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)C1CCCN(S(=O)(=O)c2ccc(OC)c(OC)c2)C1
InChIInChI=1S/C22H26N2O7S/c1-29-19-11-10-16(13-20(19)30-2)32(27,28)24-12-6-7-15(14-24)21(25)23-18-9-5-4-8-17(18)22(26)31-3/h4-5,8-11,13,15H,6-7,12,14H2,1-3H3,(H,23,25)
InChIKeyBVRSMDQKYFDPMX-UHFFFAOYSA-N
MW462.52 g/mol
LogP2.53
Rot. Bonds7

About methyl 2-[[1-(3,4-dimethoxyphenyl)sulfonylpiperidine-3-carbonyl]amino]benzoate

methyl 2-[[1-(3,4-dimethoxyphenyl)sulfonylpiperidine-3-carbonyl]amino]benzoate (PubChem CID 4279924) has the molecular formula C22H26N2O7S and a molecular weight of 462.52 g/mol. Its IUPAC name is methyl 2-[[1-(3,4-dimethoxyphenyl)sulfonylpiperidine-3-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[1-(3,4-dimethoxyphenyl)sulfonylpiperidine-3-carbonyl]amino]benzoate
PubChem CID4279924
Molecular FormulaC22H26N2O7S
Molecular Weight462.52 g/mol
Exact Mass462.15
IUPAC Namemethyl 2-[[1-(3,4-dimethoxyphenyl)sulfonylpiperidine-3-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)C1CCCN(S(=O)(=O)c2ccc(OC)c(OC)c2)C1
InChIInChI=1S/C22H26N2O7S/c1-29-19-11-10-16(13-20(19)30-2)32(27,28)24-12-6-7-15(14-24)21(25)23-18-9-5-4-8-17(18)22(26)31-3/h4-5,8-11,13,15H,6-7,12,14H2,1-3H3,(H,23,25)
InChIKeyBVRSMDQKYFDPMX-UHFFFAOYSA-N
XLogP2.53
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.52
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 2-[[1-(3,4-dimethoxyphenyl)sulfonylpiperidine-3-carbonyl]amino]benzoate with MolForge

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Related Compounds

methyl 2-[[(3R)-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidine-3-carbonyl]amino]benzoate
CID 41302720
(3R)-N-(3-chloro-2-methylphenyl)-1-(3,4-dimethoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 124553488
1-(3,4-dimethoxyphenyl)sulfonyl-N-methylpiperidine-3-carboxamide
CID 6490713
(3R)-N-(2-bromophenyl)-1-(4-methoxy-3-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 2238304
(3R)-N-(2-fluorophenyl)-1-(4-methoxy-3-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 41302559
(3S)-N-(2,6-diethylphenyl)-1-(3,4-dimethoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 40975789
N-cyclopropyl-1-(3,4-dimethoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 6457392
1-(3,4-dimethoxyphenyl)sulfonyl-N-(2,4,6-trimethylphenyl)piperidine-3-carboxamide
CID 4038087
N-(4-chlorophenyl)-1-(3,4-dimethoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 5201160
N-[2-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]phenyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 133168043
(3R)-1-(3-chloro-4-methylphenyl)sulfonyl-N-(2-methoxyphenyl)piperidine-3-carboxamide
CID 1456855
(3S)-N-tert-butyl-1-(3,4-dimethoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 7453401

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[1-(3,4-dimethoxyphenyl)sulfonylpiperidine-3-carbonyl]amino]benzoate?
The IUPAC name of methyl 2-[[1-(3,4-dimethoxyphenyl)sulfonylpiperidine-3-carbonyl]amino]benzoate (CID 4279924) is methyl 2-[[1-(3,4-dimethoxyphenyl)sulfonylpiperidine-3-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[1-(3,4-dimethoxyphenyl)sulfonylpiperidine-3-carbonyl]amino]benzoate?
The canonical SMILES for methyl 2-[[1-(3,4-dimethoxyphenyl)sulfonylpiperidine-3-carbonyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)C1CCCN(S(=O)(=O)c2ccc(OC)c(OC)c2)C1.
What is the InChIKey of methyl 2-[[1-(3,4-dimethoxyphenyl)sulfonylpiperidine-3-carbonyl]amino]benzoate?
The InChIKey is BVRSMDQKYFDPMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O7S/c1-29-19-11-10-16(13-20(19)30-2)32(27,28)24-12-6-7-15(14-24)21(25)23-18-9-5-4-8-17(18)22(26)31-3/h4-5,8-11,13,15H,6-7,12,14H2,1-3H3,(H,23,25).
What are the key properties of methyl 2-[[1-(3,4-dimethoxyphenyl)sulfonylpiperidine-3-carbonyl]amino]benzoate?
methyl 2-[[1-(3,4-dimethoxyphenyl)sulfonylpiperidine-3-carbonyl]amino]benzoate has a molecular weight of 462.52 g/mol, XLogP of 2.53, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[1-(3,4-dimethoxyphenyl)sulfonylpiperidine-3-carbonyl]amino]benzoate is sourced from PubChem (CID 4279924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).