2-chloro-N-[2-(3-methoxyanilino)-2-oxoethyl]-N-methyl-5-piperidin-1-ylsulfonylbenzamide

C22H26ClN3O5S — CID 24981078

IUPAC2-chloro-N-[2-(3-methoxyanilino)-2-oxoethyl]-N-methyl-5-piperidin-1-ylsulfonylbenzamide
SMILESCOc1cccc(NC(=O)CN(C)C(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)c1
InChIInChI=1S/C22H26ClN3O5S/c1-25(15-21(27)24-16-7-6-8-17(13-16)31-2)22(28)19-14-18(9-10-20(19)23)32(29,30)26-11-4-3-5-12-26/h6-10,13-14H,3-5,11-12,15H2,1-2H3,(H,24,27)
InChIKeyLDBDYKFPRATNEH-UHFFFAOYSA-N
MW479.99 g/mol
LogP3.23
Rot. Bonds7

About 2-chloro-N-[2-(3-methoxyanilino)-2-oxoethyl]-N-methyl-5-piperidin-1-ylsulfonylbenzamide

2-chloro-N-[2-(3-methoxyanilino)-2-oxoethyl]-N-methyl-5-piperidin-1-ylsulfonylbenzamide (PubChem CID 24981078) has the molecular formula C22H26ClN3O5S and a molecular weight of 479.99 g/mol. Its IUPAC name is 2-chloro-N-[2-(3-methoxyanilino)-2-oxoethyl]-N-methyl-5-piperidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound Name2-chloro-N-[2-(3-methoxyanilino)-2-oxoethyl]-N-methyl-5-piperidin-1-ylsulfonylbenzamide
PubChem CID24981078
Molecular FormulaC22H26ClN3O5S
Molecular Weight479.99 g/mol
Exact Mass479.13
IUPAC Name2-chloro-N-[2-(3-methoxyanilino)-2-oxoethyl]-N-methyl-5-piperidin-1-ylsulfonylbenzamide
SMILESCOc1cccc(NC(=O)CN(C)C(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)c1
InChIInChI=1S/C22H26ClN3O5S/c1-25(15-21(27)24-16-7-6-8-17(13-16)31-2)22(28)19-14-18(9-10-20(19)23)32(29,30)26-11-4-3-5-12-26/h6-10,13-14H,3-5,11-12,15H2,1-2H3,(H,24,27)
InChIKeyLDBDYKFPRATNEH-UHFFFAOYSA-N
XLogP3.23
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.99
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-(3-methoxyanilino)-2-oxoethyl]-N-methyl-5-piperidin-1-ylsulfonylbenzamide?
The IUPAC name of 2-chloro-N-[2-(3-methoxyanilino)-2-oxoethyl]-N-methyl-5-piperidin-1-ylsulfonylbenzamide (CID 24981078) is 2-chloro-N-[2-(3-methoxyanilino)-2-oxoethyl]-N-methyl-5-piperidin-1-ylsulfonylbenzamide.
What is the SMILES notation for 2-chloro-N-[2-(3-methoxyanilino)-2-oxoethyl]-N-methyl-5-piperidin-1-ylsulfonylbenzamide?
The canonical SMILES for 2-chloro-N-[2-(3-methoxyanilino)-2-oxoethyl]-N-methyl-5-piperidin-1-ylsulfonylbenzamide is COc1cccc(NC(=O)CN(C)C(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)c1.
What is the InChIKey of 2-chloro-N-[2-(3-methoxyanilino)-2-oxoethyl]-N-methyl-5-piperidin-1-ylsulfonylbenzamide?
The InChIKey is LDBDYKFPRATNEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN3O5S/c1-25(15-21(27)24-16-7-6-8-17(13-16)31-2)22(28)19-14-18(9-10-20(19)23)32(29,30)26-11-4-3-5-12-26/h6-10,13-14H,3-5,11-12,15H2,1-2H3,(H,24,27).
What are the key properties of 2-chloro-N-[2-(3-methoxyanilino)-2-oxoethyl]-N-methyl-5-piperidin-1-ylsulfonylbenzamide?
2-chloro-N-[2-(3-methoxyanilino)-2-oxoethyl]-N-methyl-5-piperidin-1-ylsulfonylbenzamide has a molecular weight of 479.99 g/mol, XLogP of 3.23, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-(3-methoxyanilino)-2-oxoethyl]-N-methyl-5-piperidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 24981078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).