N-[[2-(2-aminoethyl)-5-chlorophenyl]methyl]-2-[3-(benzylsulfonylamino)-6-methyl-2-oxo-1-pyridinyl]acetamide

C24H27ClN4O4S — CID 10436126

IUPACN-[[2-(2-aminoethyl)-5-chlorophenyl]methyl]-2-[3-(benzylsulfonylamino)-6-methyl-2-oxo-1-pyridinyl]acetamide
SMILESCc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCc1cc(Cl)ccc1CCN
InChIInChI=1S/C24H27ClN4O4S/c1-17-7-10-22(28-34(32,33)16-18-5-3-2-4-6-18)24(31)29(17)15-23(30)27-14-20-13-21(25)9-8-19(20)11-12-26/h2-10,13,28H,11-12,14-16,26H2,1H3,(H,27,30)
InChIKeyPKMVBAREXJLXPX-UHFFFAOYSA-N
MW503.02 g/mol
LogP2.57
Rot. Bonds10

About N-[[2-(2-aminoethyl)-5-chlorophenyl]methyl]-2-[3-(benzylsulfonylamino)-6-methyl-2-oxo-1-pyridinyl]acetamide

N-[[2-(2-aminoethyl)-5-chlorophenyl]methyl]-2-[3-(benzylsulfonylamino)-6-methyl-2-oxo-1-pyridinyl]acetamide (PubChem CID 10436126) has the molecular formula C24H27ClN4O4S and a molecular weight of 503.02 g/mol. Its IUPAC name is N-[[2-(2-aminoethyl)-5-chlorophenyl]methyl]-2-[3-(benzylsulfonylamino)-6-methyl-2-oxo-1-pyridinyl]acetamide.

Molecular Properties

Compound NameN-[[2-(2-aminoethyl)-5-chlorophenyl]methyl]-2-[3-(benzylsulfonylamino)-6-methyl-2-oxo-1-pyridinyl]acetamide
PubChem CID10436126
Molecular FormulaC24H27ClN4O4S
Molecular Weight503.02 g/mol
Exact Mass502.14
IUPAC NameN-[[2-(2-aminoethyl)-5-chlorophenyl]methyl]-2-[3-(benzylsulfonylamino)-6-methyl-2-oxo-1-pyridinyl]acetamide
SMILESCc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCc1cc(Cl)ccc1CCN
InChIInChI=1S/C24H27ClN4O4S/c1-17-7-10-22(28-34(32,33)16-18-5-3-2-4-6-18)24(31)29(17)15-23(30)27-14-20-13-21(25)9-8-19(20)11-12-26/h2-10,13,28H,11-12,14-16,26H2,1H3,(H,27,30)
InChIKeyPKMVBAREXJLXPX-UHFFFAOYSA-N
XLogP2.57
TPSA123.29 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.02
LogP ≤ 52.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-(Benzylsulfonyl)glycyl-N-[2-(Aminomethyl)-5-Chlorobenzyl]-L-Prolinamide
CID 56947159
(2s)-N-[[2-(Aminomethyl)-5-Chloro-Phenyl]methyl]-1-[(2r)-5-Carbamimidamido-2-(Phenylmethylsulfonylamino)pentanoyl]pyrrolidine-2-Carboxamide
CID 44144381
N-(Benzylsulfonyl)-3-Cyclohexyl-D-Alanyl-N-[2-(Aminomethyl)-5-Chlorobenzyl]-L-Prolinamide
CID 46899738
N-(Benzylsulfonyl)-D-Valyl-N-[2-(Aminomethyl)-5-Chlorobenzyl]-L-Prolinamide
CID 56947161
N-(Benzylsulfonyl)-D-Leucyl-N-[2-(Aminomethyl)-5-Chlorobenzyl]-L-Prolinamide
CID 57411954
N-(Benzylsulfonyl)-D-Alanyl-N-[2-(Aminomethyl)-5-Chlorobenzyl]-L-Prolinamide
CID 56947160
N-(2-Aminomethyl-5-chloro-benzyl)-2-(6-methyl-2-oxo-3-phenylmethanesulfonylamino-2H-pyridin-1-yl)-acetamide
CID 10097039
(2~{S})-~{N}-[[2-(aminomethyl)-5-chloranyl-phenyl]methyl]-1-[(2~{S})-5-carbamimidamido-2-[(phenylmethyl)sulfonylamino]pentanoyl]pyrrolidine-2-carboxamide
CID 137797022
N-(2,5-Dichloro-benzyl)-2-(6-methyl-2-oxo-3-phenylmethanesulfonylamino-2H-pyridin-1-yl)-acetamide
CID 9935481
N-(3-Chloro-benzyl)-2-(6-methyl-2-oxo-3-phenylmethanesulfonylamino-2H-pyridin-1-yl)-acetamide
CID 44289615
N-Benzyl-2-(6-methyl-2-oxo-3-phenylmethanesulfonylamino-2H-pyridin-1-yl)-acetamide
CID 44344067
N-(4-Aminomethyl-benzyl)-2-(6-methyl-2-oxo-3-phenylmethanesulfonylamino-2H-pyridin-1-yl)-acetamide
CID 44344069

Frequently Asked Questions

What is the IUPAC name of N-[[2-(2-aminoethyl)-5-chlorophenyl]methyl]-2-[3-(benzylsulfonylamino)-6-methyl-2-oxo-1-pyridinyl]acetamide?
The IUPAC name of N-[[2-(2-aminoethyl)-5-chlorophenyl]methyl]-2-[3-(benzylsulfonylamino)-6-methyl-2-oxo-1-pyridinyl]acetamide (CID 10436126) is N-[[2-(2-aminoethyl)-5-chlorophenyl]methyl]-2-[3-(benzylsulfonylamino)-6-methyl-2-oxo-1-pyridinyl]acetamide.
What is the SMILES notation for N-[[2-(2-aminoethyl)-5-chlorophenyl]methyl]-2-[3-(benzylsulfonylamino)-6-methyl-2-oxo-1-pyridinyl]acetamide?
The canonical SMILES for N-[[2-(2-aminoethyl)-5-chlorophenyl]methyl]-2-[3-(benzylsulfonylamino)-6-methyl-2-oxo-1-pyridinyl]acetamide is Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCc1cc(Cl)ccc1CCN.
What is the InChIKey of N-[[2-(2-aminoethyl)-5-chlorophenyl]methyl]-2-[3-(benzylsulfonylamino)-6-methyl-2-oxo-1-pyridinyl]acetamide?
The InChIKey is PKMVBAREXJLXPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN4O4S/c1-17-7-10-22(28-34(32,33)16-18-5-3-2-4-6-18)24(31)29(17)15-23(30)27-14-20-13-21(25)9-8-19(20)11-12-26/h2-10,13,28H,11-12,14-16,26H2,1H3,(H,27,30).
What are the key properties of N-[[2-(2-aminoethyl)-5-chlorophenyl]methyl]-2-[3-(benzylsulfonylamino)-6-methyl-2-oxo-1-pyridinyl]acetamide?
N-[[2-(2-aminoethyl)-5-chlorophenyl]methyl]-2-[3-(benzylsulfonylamino)-6-methyl-2-oxo-1-pyridinyl]acetamide has a molecular weight of 503.02 g/mol, XLogP of 2.57, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(2-aminoethyl)-5-chlorophenyl]methyl]-2-[3-(benzylsulfonylamino)-6-methyl-2-oxo-1-pyridinyl]acetamide is sourced from PubChem (CID 10436126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).