methyl 2-[(4-piperidin-1-yl-3-piperidin-1-ylsulfonylbenzoyl)amino]benzoate

C25H31N3O5S — CID 46349228

IUPACmethyl 2-[(4-piperidin-1-yl-3-piperidin-1-ylsulfonylbenzoyl)amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)c1ccc(N2CCCCC2)c(S(=O)(=O)N2CCCCC2)c1
InChIInChI=1S/C25H31N3O5S/c1-33-25(30)20-10-4-5-11-21(20)26-24(29)19-12-13-22(27-14-6-2-7-15-27)23(18-19)34(31,32)28-16-8-3-9-17-28/h4-5,10-13,18H,2-3,6-9,14-17H2,1H3,(H,26,29)
InChIKeyATEZCYHMMJUENC-UHFFFAOYSA-N
MW485.61 g/mol
LogP3.89
Rot. Bonds6

About methyl 2-[(4-piperidin-1-yl-3-piperidin-1-ylsulfonylbenzoyl)amino]benzoate

methyl 2-[(4-piperidin-1-yl-3-piperidin-1-ylsulfonylbenzoyl)amino]benzoate (PubChem CID 46349228) has the molecular formula C25H31N3O5S and a molecular weight of 485.61 g/mol. Its IUPAC name is methyl 2-[(4-piperidin-1-yl-3-piperidin-1-ylsulfonylbenzoyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[(4-piperidin-1-yl-3-piperidin-1-ylsulfonylbenzoyl)amino]benzoate
PubChem CID46349228
Molecular FormulaC25H31N3O5S
Molecular Weight485.61 g/mol
Exact Mass485.20
IUPAC Namemethyl 2-[(4-piperidin-1-yl-3-piperidin-1-ylsulfonylbenzoyl)amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)c1ccc(N2CCCCC2)c(S(=O)(=O)N2CCCCC2)c1
InChIInChI=1S/C25H31N3O5S/c1-33-25(30)20-10-4-5-11-21(20)26-24(29)19-12-13-22(27-14-6-2-7-15-27)23(18-19)34(31,32)28-16-8-3-9-17-28/h4-5,10-13,18H,2-3,6-9,14-17H2,1H3,(H,26,29)
InChIKeyATEZCYHMMJUENC-UHFFFAOYSA-N
XLogP3.89
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.61
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2-ethoxyphenyl)-4-piperidin-1-yl-3-piperidin-1-ylsulfonylbenzamide
CID 27873551
N-(3-acetamido-2-methylphenyl)-4-piperidin-1-yl-3-piperidin-1-ylsulfonylbenzamide
CID 24673353
N-(5-chloro-2-methoxyphenyl)-4-piperidin-1-yl-3-piperidin-1-ylsulfonylbenzamide
CID 46349259
2-[[3-(azepan-1-ylsulfonyl)-4-methylbenzoyl]amino]benzoic acid
CID 1316696
N-(4-chloro-2-fluorophenyl)-4-piperidin-1-yl-3-piperidin-1-ylsulfonylbenzamide
CID 46349261
N-(3-acetylphenyl)-4-piperidin-1-yl-3-piperidin-1-ylsulfonylbenzamide
CID 34832529
4-piperidin-1-yl-3-piperidin-1-ylsulfonyl-N-pyridin-2-ylbenzamide
CID 24538191
N-(3-ethylphenyl)-4-piperidin-1-yl-3-piperidin-1-ylsulfonylbenzamide
CID 46349254
N-(2,6-difluorophenyl)-4-piperidin-1-yl-3-piperidin-1-ylsulfonylbenzamide
CID 55451008
N-ethyl-4-piperidin-1-yl-3-piperidin-1-ylsulfonylbenzamide
CID 46349269
N-(2-carbamoylphenyl)-4-methyl-3-pyrrolidin-1-ylsulfonylbenzamide
CID 50946665
N-(2-chlorophenyl)-4-(4-methylpiperidin-1-yl)-3-(4-methylpiperidin-1-yl)sulfonylbenzamide
CID 46349295

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-piperidin-1-yl-3-piperidin-1-ylsulfonylbenzoyl)amino]benzoate?
The IUPAC name of methyl 2-[(4-piperidin-1-yl-3-piperidin-1-ylsulfonylbenzoyl)amino]benzoate (CID 46349228) is methyl 2-[(4-piperidin-1-yl-3-piperidin-1-ylsulfonylbenzoyl)amino]benzoate.
What is the SMILES notation for methyl 2-[(4-piperidin-1-yl-3-piperidin-1-ylsulfonylbenzoyl)amino]benzoate?
The canonical SMILES for methyl 2-[(4-piperidin-1-yl-3-piperidin-1-ylsulfonylbenzoyl)amino]benzoate is COC(=O)c1ccccc1NC(=O)c1ccc(N2CCCCC2)c(S(=O)(=O)N2CCCCC2)c1.
What is the InChIKey of methyl 2-[(4-piperidin-1-yl-3-piperidin-1-ylsulfonylbenzoyl)amino]benzoate?
The InChIKey is ATEZCYHMMJUENC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O5S/c1-33-25(30)20-10-4-5-11-21(20)26-24(29)19-12-13-22(27-14-6-2-7-15-27)23(18-19)34(31,32)28-16-8-3-9-17-28/h4-5,10-13,18H,2-3,6-9,14-17H2,1H3,(H,26,29).
What are the key properties of methyl 2-[(4-piperidin-1-yl-3-piperidin-1-ylsulfonylbenzoyl)amino]benzoate?
methyl 2-[(4-piperidin-1-yl-3-piperidin-1-ylsulfonylbenzoyl)amino]benzoate has a molecular weight of 485.61 g/mol, XLogP of 3.89, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-piperidin-1-yl-3-piperidin-1-ylsulfonylbenzoyl)amino]benzoate is sourced from PubChem (CID 46349228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).