ethyl 3-[[benzenesulfonyl-[2-(3-benzylphenyl)-2-oxoethyl]amino]methyl]pyridine-2-carboxylate

C30H28N2O5S — CID 59982669

IUPACethyl 3-[[benzenesulfonyl-[2-(3-benzylphenyl)-2-oxoethyl]amino]methyl]pyridine-2-carboxylate
SMILESCCOC(=O)c1ncccc1CN(CC(=O)c1cccc(Cc2ccccc2)c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C30H28N2O5S/c1-2-37-30(34)29-26(15-10-18-31-29)21-32(38(35,36)27-16-7-4-8-17-27)22-28(33)25-14-9-13-24(20-25)19-23-11-5-3-6-12-23/h3-18,20H,2,19,21-22H2,1H3
InChIKeyAHKCETSXURDNED-UHFFFAOYSA-N
MW528.63 g/mol
LogP4.92
Rot. Bonds11

About ethyl 3-[[benzenesulfonyl-[2-(3-benzylphenyl)-2-oxoethyl]amino]methyl]pyridine-2-carboxylate

ethyl 3-[[benzenesulfonyl-[2-(3-benzylphenyl)-2-oxoethyl]amino]methyl]pyridine-2-carboxylate (PubChem CID 59982669) has the molecular formula C30H28N2O5S and a molecular weight of 528.63 g/mol. Its IUPAC name is ethyl 3-[[benzenesulfonyl-[2-(3-benzylphenyl)-2-oxoethyl]amino]methyl]pyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-[[benzenesulfonyl-[2-(3-benzylphenyl)-2-oxoethyl]amino]methyl]pyridine-2-carboxylate
PubChem CID59982669
Molecular FormulaC30H28N2O5S
Molecular Weight528.63 g/mol
Exact Mass528.17
IUPAC Nameethyl 3-[[benzenesulfonyl-[2-(3-benzylphenyl)-2-oxoethyl]amino]methyl]pyridine-2-carboxylate
SMILESCCOC(=O)c1ncccc1CN(CC(=O)c1cccc(Cc2ccccc2)c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C30H28N2O5S/c1-2-37-30(34)29-26(15-10-18-31-29)21-32(38(35,36)27-16-7-4-8-17-27)22-28(33)25-14-9-13-24(20-25)19-23-11-5-3-6-12-23/h3-18,20H,2,19,21-22H2,1H3
InChIKeyAHKCETSXURDNED-UHFFFAOYSA-N
XLogP4.92
TPSA93.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.63
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[benzenesulfonyl-[2-(3-benzylphenyl)-2-oxoethyl]amino]methyl]pyridine-2-carboxylate?
The IUPAC name of ethyl 3-[[benzenesulfonyl-[2-(3-benzylphenyl)-2-oxoethyl]amino]methyl]pyridine-2-carboxylate (CID 59982669) is ethyl 3-[[benzenesulfonyl-[2-(3-benzylphenyl)-2-oxoethyl]amino]methyl]pyridine-2-carboxylate.
What is the SMILES notation for ethyl 3-[[benzenesulfonyl-[2-(3-benzylphenyl)-2-oxoethyl]amino]methyl]pyridine-2-carboxylate?
The canonical SMILES for ethyl 3-[[benzenesulfonyl-[2-(3-benzylphenyl)-2-oxoethyl]amino]methyl]pyridine-2-carboxylate is CCOC(=O)c1ncccc1CN(CC(=O)c1cccc(Cc2ccccc2)c1)S(=O)(=O)c1ccccc1.
What is the InChIKey of ethyl 3-[[benzenesulfonyl-[2-(3-benzylphenyl)-2-oxoethyl]amino]methyl]pyridine-2-carboxylate?
The InChIKey is AHKCETSXURDNED-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N2O5S/c1-2-37-30(34)29-26(15-10-18-31-29)21-32(38(35,36)27-16-7-4-8-17-27)22-28(33)25-14-9-13-24(20-25)19-23-11-5-3-6-12-23/h3-18,20H,2,19,21-22H2,1H3.
What are the key properties of ethyl 3-[[benzenesulfonyl-[2-(3-benzylphenyl)-2-oxoethyl]amino]methyl]pyridine-2-carboxylate?
ethyl 3-[[benzenesulfonyl-[2-(3-benzylphenyl)-2-oxoethyl]amino]methyl]pyridine-2-carboxylate has a molecular weight of 528.63 g/mol, XLogP of 4.92, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[benzenesulfonyl-[2-(3-benzylphenyl)-2-oxoethyl]amino]methyl]pyridine-2-carboxylate is sourced from PubChem (CID 59982669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).