N-[2-(3,4-diethoxyanilino)-2-oxoethyl]-N-methyl-3-pyrrolidin-1-ylsulfonylbenzamide

C24H31N3O6S — CID 4833845

IUPACN-[2-(3,4-diethoxyanilino)-2-oxoethyl]-N-methyl-3-pyrrolidin-1-ylsulfonylbenzamide
SMILESCCOc1ccc(NC(=O)CN(C)C(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)cc1OCC
InChIInChI=1S/C24H31N3O6S/c1-4-32-21-12-11-19(16-22(21)33-5-2)25-23(28)17-26(3)24(29)18-9-8-10-20(15-18)34(30,31)27-13-6-7-14-27/h8-12,15-16H,4-7,13-14,17H2,1-3H3,(H,25,28)
InChIKeyIVVPPRNCMHYVBG-UHFFFAOYSA-N
MW489.59 g/mol
LogP2.98
Rot. Bonds10

About N-[2-(3,4-diethoxyanilino)-2-oxoethyl]-N-methyl-3-pyrrolidin-1-ylsulfonylbenzamide

N-[2-(3,4-diethoxyanilino)-2-oxoethyl]-N-methyl-3-pyrrolidin-1-ylsulfonylbenzamide (PubChem CID 4833845) has the molecular formula C24H31N3O6S and a molecular weight of 489.59 g/mol. Its IUPAC name is N-[2-(3,4-diethoxyanilino)-2-oxoethyl]-N-methyl-3-pyrrolidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound NameN-[2-(3,4-diethoxyanilino)-2-oxoethyl]-N-methyl-3-pyrrolidin-1-ylsulfonylbenzamide
PubChem CID4833845
Molecular FormulaC24H31N3O6S
Molecular Weight489.59 g/mol
Exact Mass489.19
IUPAC NameN-[2-(3,4-diethoxyanilino)-2-oxoethyl]-N-methyl-3-pyrrolidin-1-ylsulfonylbenzamide
SMILESCCOc1ccc(NC(=O)CN(C)C(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)cc1OCC
InChIInChI=1S/C24H31N3O6S/c1-4-32-21-12-11-19(16-22(21)33-5-2)25-23(28)17-26(3)24(29)18-9-8-10-20(15-18)34(30,31)27-13-6-7-14-27/h8-12,15-16H,4-7,13-14,17H2,1-3H3,(H,25,28)
InChIKeyIVVPPRNCMHYVBG-UHFFFAOYSA-N
XLogP2.98
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.59
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-diethoxyanilino)-2-oxoethyl]-N-methyl-3-pyrrolidin-1-ylsulfonylbenzamide?
The IUPAC name of N-[2-(3,4-diethoxyanilino)-2-oxoethyl]-N-methyl-3-pyrrolidin-1-ylsulfonylbenzamide (CID 4833845) is N-[2-(3,4-diethoxyanilino)-2-oxoethyl]-N-methyl-3-pyrrolidin-1-ylsulfonylbenzamide.
What is the SMILES notation for N-[2-(3,4-diethoxyanilino)-2-oxoethyl]-N-methyl-3-pyrrolidin-1-ylsulfonylbenzamide?
The canonical SMILES for N-[2-(3,4-diethoxyanilino)-2-oxoethyl]-N-methyl-3-pyrrolidin-1-ylsulfonylbenzamide is CCOc1ccc(NC(=O)CN(C)C(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)cc1OCC.
What is the InChIKey of N-[2-(3,4-diethoxyanilino)-2-oxoethyl]-N-methyl-3-pyrrolidin-1-ylsulfonylbenzamide?
The InChIKey is IVVPPRNCMHYVBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O6S/c1-4-32-21-12-11-19(16-22(21)33-5-2)25-23(28)17-26(3)24(29)18-9-8-10-20(15-18)34(30,31)27-13-6-7-14-27/h8-12,15-16H,4-7,13-14,17H2,1-3H3,(H,25,28).
What are the key properties of N-[2-(3,4-diethoxyanilino)-2-oxoethyl]-N-methyl-3-pyrrolidin-1-ylsulfonylbenzamide?
N-[2-(3,4-diethoxyanilino)-2-oxoethyl]-N-methyl-3-pyrrolidin-1-ylsulfonylbenzamide has a molecular weight of 489.59 g/mol, XLogP of 2.98, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-diethoxyanilino)-2-oxoethyl]-N-methyl-3-pyrrolidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 4833845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).