[2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate

C20H22ClN3O6S — CID 2438071

IUPAC[2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate
SMILESCn1cccc1C(=O)NC(=O)COC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl
InChIInChI=1S/C20H22ClN3O6S/c1-23-9-5-6-17(23)19(26)22-18(25)13-30-20(27)15-12-14(7-8-16(15)21)31(28,29)24-10-3-2-4-11-24/h5-9,12H,2-4,10-11,13H2,1H3,(H,22,25,26)
InChIKeyPTPRILYGRSXZTF-UHFFFAOYSA-N
MW467.93 g/mol
LogP1.97
Rot. Bonds6

About [2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate

[2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate (PubChem CID 2438071) has the molecular formula C20H22ClN3O6S and a molecular weight of 467.93 g/mol. Its IUPAC name is [2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Name[2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate
PubChem CID2438071
Molecular FormulaC20H22ClN3O6S
Molecular Weight467.93 g/mol
Exact Mass467.09
IUPAC Name[2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate
SMILESCn1cccc1C(=O)NC(=O)COC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl
InChIInChI=1S/C20H22ClN3O6S/c1-23-9-5-6-17(23)19(26)22-18(25)13-30-20(27)15-12-14(7-8-16(15)21)31(28,29)24-10-3-2-4-11-24/h5-9,12H,2-4,10-11,13H2,1H3,(H,22,25,26)
InChIKeyPTPRILYGRSXZTF-UHFFFAOYSA-N
XLogP1.97
TPSA114.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.93
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate?
The IUPAC name of [2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate (CID 2438071) is [2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate.
What is the SMILES notation for [2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate?
The canonical SMILES for [2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate is Cn1cccc1C(=O)NC(=O)COC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl.
What is the InChIKey of [2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate?
The InChIKey is PTPRILYGRSXZTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3O6S/c1-23-9-5-6-17(23)19(26)22-18(25)13-30-20(27)15-12-14(7-8-16(15)21)31(28,29)24-10-3-2-4-11-24/h5-9,12H,2-4,10-11,13H2,1H3,(H,22,25,26).
What are the key properties of [2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate?
[2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate has a molecular weight of 467.93 g/mol, XLogP of 1.97, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 2438071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).