methyl 3-[[2-methyl-5-(2-methylpiperidin-1-yl)sulfonylbenzoyl]amino]-4-pyrrolidin-1-ylbenzoate

C26H33N3O5S — CID 55515320

IUPACmethyl 3-[[2-methyl-5-(2-methylpiperidin-1-yl)sulfonylbenzoyl]amino]-4-pyrrolidin-1-ylbenzoate
SMILESCOC(=O)c1ccc(N2CCCC2)c(NC(=O)c2cc(S(=O)(=O)N3CCCCC3C)ccc2C)c1
InChIInChI=1S/C26H33N3O5S/c1-18-9-11-21(35(32,33)29-15-5-4-8-19(29)2)17-22(18)25(30)27-23-16-20(26(31)34-3)10-12-24(23)28-13-6-7-14-28/h9-12,16-17,19H,4-8,13-15H2,1-3H3,(H,27,30)
InChIKeySETIEWFTRMZXPA-UHFFFAOYSA-N
MW499.63 g/mol
LogP4.20
Rot. Bonds6

About methyl 3-[[2-methyl-5-(2-methylpiperidin-1-yl)sulfonylbenzoyl]amino]-4-pyrrolidin-1-ylbenzoate

methyl 3-[[2-methyl-5-(2-methylpiperidin-1-yl)sulfonylbenzoyl]amino]-4-pyrrolidin-1-ylbenzoate (PubChem CID 55515320) has the molecular formula C26H33N3O5S and a molecular weight of 499.63 g/mol. Its IUPAC name is methyl 3-[[2-methyl-5-(2-methylpiperidin-1-yl)sulfonylbenzoyl]amino]-4-pyrrolidin-1-ylbenzoate.

Molecular Properties

Compound Namemethyl 3-[[2-methyl-5-(2-methylpiperidin-1-yl)sulfonylbenzoyl]amino]-4-pyrrolidin-1-ylbenzoate
PubChem CID55515320
Molecular FormulaC26H33N3O5S
Molecular Weight499.63 g/mol
Exact Mass499.21
IUPAC Namemethyl 3-[[2-methyl-5-(2-methylpiperidin-1-yl)sulfonylbenzoyl]amino]-4-pyrrolidin-1-ylbenzoate
SMILESCOC(=O)c1ccc(N2CCCC2)c(NC(=O)c2cc(S(=O)(=O)N3CCCCC3C)ccc2C)c1
InChIInChI=1S/C26H33N3O5S/c1-18-9-11-21(35(32,33)29-15-5-4-8-19(29)2)17-22(18)25(30)27-23-16-20(26(31)34-3)10-12-24(23)28-13-6-7-14-28/h9-12,16-17,19H,4-8,13-15H2,1-3H3,(H,27,30)
InChIKeySETIEWFTRMZXPA-UHFFFAOYSA-N
XLogP4.20
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.63
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 3-[[2-methyl-5-(2-methylpiperidin-1-yl)sulfonylbenzoyl]amino]-4-pyrrolidin-1-ylbenzoate with MolForge

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Related Compounds

methyl 2-methyl-2-[[2-methyl-5-(2-methylpiperidin-1-yl)sulfonylbenzoyl]amino]propanoate
CID 55609673
methyl 4-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzoate
CID 787656
methyl 4-[[methyl-[2-methyl-5-(2-methylpiperidin-1-yl)sulfonylbenzoyl]amino]methyl]benzoate
CID 46402513
N-[4-[methoxy(methyl)sulfamoyl]phenyl]-2-methyl-5-(2-methylpiperidin-1-yl)sulfonylbenzamide
CID 55389570
N-(2-aminoethyl)-2-methyl-5-(2-methylpiperidin-1-yl)sulfonylbenzamide
CID 119384497
methyl 3-[(2-fluoro-5-morpholin-4-ylsulfonylbenzoyl)amino]-4-pyrrolidin-1-ylbenzoate
CID 55516935
methyl (2S)-3-methyl-2-[[2-methyl-5-(2-methylpiperidin-1-yl)sulfonylbenzoyl]amino]butanoate
CID 55942554
N-(2-aminoethyl)-2-methyl-5-(2-methylpiperidin-1-yl)sulfonylbenzamide;hydrochloride
CID 119384496
N-[(2S)-butan-2-yl]-2-methyl-5-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzamide
CID 34674274
2-methyl-5-[(2R)-2-methylpiperidin-1-yl]sulfonyl-N-[2-(2-methylpropanoylamino)ethyl]benzamide
CID 35518524
N-(4-chloro-2-methylphenyl)-4-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzamide
CID 8780251
methyl 4-methyl-3-[(2-methyl-5-morpholin-4-ylsulfonylbenzoyl)amino]benzoate
CID 26198226

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-methyl-5-(2-methylpiperidin-1-yl)sulfonylbenzoyl]amino]-4-pyrrolidin-1-ylbenzoate?
The IUPAC name of methyl 3-[[2-methyl-5-(2-methylpiperidin-1-yl)sulfonylbenzoyl]amino]-4-pyrrolidin-1-ylbenzoate (CID 55515320) is methyl 3-[[2-methyl-5-(2-methylpiperidin-1-yl)sulfonylbenzoyl]amino]-4-pyrrolidin-1-ylbenzoate.
What is the SMILES notation for methyl 3-[[2-methyl-5-(2-methylpiperidin-1-yl)sulfonylbenzoyl]amino]-4-pyrrolidin-1-ylbenzoate?
The canonical SMILES for methyl 3-[[2-methyl-5-(2-methylpiperidin-1-yl)sulfonylbenzoyl]amino]-4-pyrrolidin-1-ylbenzoate is COC(=O)c1ccc(N2CCCC2)c(NC(=O)c2cc(S(=O)(=O)N3CCCCC3C)ccc2C)c1.
What is the InChIKey of methyl 3-[[2-methyl-5-(2-methylpiperidin-1-yl)sulfonylbenzoyl]amino]-4-pyrrolidin-1-ylbenzoate?
The InChIKey is SETIEWFTRMZXPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O5S/c1-18-9-11-21(35(32,33)29-15-5-4-8-19(29)2)17-22(18)25(30)27-23-16-20(26(31)34-3)10-12-24(23)28-13-6-7-14-28/h9-12,16-17,19H,4-8,13-15H2,1-3H3,(H,27,30).
What are the key properties of methyl 3-[[2-methyl-5-(2-methylpiperidin-1-yl)sulfonylbenzoyl]amino]-4-pyrrolidin-1-ylbenzoate?
methyl 3-[[2-methyl-5-(2-methylpiperidin-1-yl)sulfonylbenzoyl]amino]-4-pyrrolidin-1-ylbenzoate has a molecular weight of 499.63 g/mol, XLogP of 4.20, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-methyl-5-(2-methylpiperidin-1-yl)sulfonylbenzoyl]amino]-4-pyrrolidin-1-ylbenzoate is sourced from PubChem (CID 55515320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).