N-(benzenesulfonyl)-2-[6-(8-chloroquinolin-6-yl)-2-oxo-7-phenyl-1H-1,8-naphthyridin-3-yl]acetamide

C31H21ClN4O4S — CID 137438654

IUPACN-(benzenesulfonyl)-2-[6-(8-chloroquinolin-6-yl)-2-oxo-7-phenyl-1H-1,8-naphthyridin-3-yl]acetamide
SMILESO=C(Cc1cc2cc(-c3cc(Cl)c4ncccc4c3)c(-c3ccccc3)nc2[nH]c1=O)NS(=O)(=O)c1ccccc1
InChIInChI=1S/C31H21ClN4O4S/c32-26-17-21(14-20-10-7-13-33-29(20)26)25-16-22-15-23(18-27(37)36-41(39,40)24-11-5-2-6-12-24)31(38)35-30(22)34-28(25)19-8-3-1-4-9-19/h1-17H,18H2,(H,36,37)(H,34,35,38)
InChIKeyHKCHJWSRXVDOMI-UHFFFAOYSA-N
MW581.05 g/mol
LogP5.51
Rot. Bonds6

About N-(benzenesulfonyl)-2-[6-(8-chloroquinolin-6-yl)-2-oxo-7-phenyl-1H-1,8-naphthyridin-3-yl]acetamide

N-(benzenesulfonyl)-2-[6-(8-chloroquinolin-6-yl)-2-oxo-7-phenyl-1H-1,8-naphthyridin-3-yl]acetamide (PubChem CID 137438654) has the molecular formula C31H21ClN4O4S and a molecular weight of 581.05 g/mol. Its IUPAC name is N-(benzenesulfonyl)-2-[6-(8-chloroquinolin-6-yl)-2-oxo-7-phenyl-1H-1,8-naphthyridin-3-yl]acetamide.

Molecular Properties

Compound NameN-(benzenesulfonyl)-2-[6-(8-chloroquinolin-6-yl)-2-oxo-7-phenyl-1H-1,8-naphthyridin-3-yl]acetamide
PubChem CID137438654
Molecular FormulaC31H21ClN4O4S
Molecular Weight581.05 g/mol
Exact Mass580.10
IUPAC NameN-(benzenesulfonyl)-2-[6-(8-chloroquinolin-6-yl)-2-oxo-7-phenyl-1H-1,8-naphthyridin-3-yl]acetamide
SMILESO=C(Cc1cc2cc(-c3cc(Cl)c4ncccc4c3)c(-c3ccccc3)nc2[nH]c1=O)NS(=O)(=O)c1ccccc1
InChIInChI=1S/C31H21ClN4O4S/c32-26-17-21(14-20-10-7-13-33-29(20)26)25-16-22-15-23(18-27(37)36-41(39,40)24-11-5-2-6-12-24)31(38)35-30(22)34-28(25)19-8-3-1-4-9-19/h1-17H,18H2,(H,36,37)(H,34,35,38)
InChIKeyHKCHJWSRXVDOMI-UHFFFAOYSA-N
XLogP5.51
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.05
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(benzenesulfonyl)-2-[6-(8-chloroquinolin-6-yl)-2-oxo-7-phenyl-1H-1,8-naphthyridin-3-yl]acetamide?
The IUPAC name of N-(benzenesulfonyl)-2-[6-(8-chloroquinolin-6-yl)-2-oxo-7-phenyl-1H-1,8-naphthyridin-3-yl]acetamide (CID 137438654) is N-(benzenesulfonyl)-2-[6-(8-chloroquinolin-6-yl)-2-oxo-7-phenyl-1H-1,8-naphthyridin-3-yl]acetamide.
What is the SMILES notation for N-(benzenesulfonyl)-2-[6-(8-chloroquinolin-6-yl)-2-oxo-7-phenyl-1H-1,8-naphthyridin-3-yl]acetamide?
The canonical SMILES for N-(benzenesulfonyl)-2-[6-(8-chloroquinolin-6-yl)-2-oxo-7-phenyl-1H-1,8-naphthyridin-3-yl]acetamide is O=C(Cc1cc2cc(-c3cc(Cl)c4ncccc4c3)c(-c3ccccc3)nc2[nH]c1=O)NS(=O)(=O)c1ccccc1.
What is the InChIKey of N-(benzenesulfonyl)-2-[6-(8-chloroquinolin-6-yl)-2-oxo-7-phenyl-1H-1,8-naphthyridin-3-yl]acetamide?
The InChIKey is HKCHJWSRXVDOMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H21ClN4O4S/c32-26-17-21(14-20-10-7-13-33-29(20)26)25-16-22-15-23(18-27(37)36-41(39,40)24-11-5-2-6-12-24)31(38)35-30(22)34-28(25)19-8-3-1-4-9-19/h1-17H,18H2,(H,36,37)(H,34,35,38).
What are the key properties of N-(benzenesulfonyl)-2-[6-(8-chloroquinolin-6-yl)-2-oxo-7-phenyl-1H-1,8-naphthyridin-3-yl]acetamide?
N-(benzenesulfonyl)-2-[6-(8-chloroquinolin-6-yl)-2-oxo-7-phenyl-1H-1,8-naphthyridin-3-yl]acetamide has a molecular weight of 581.05 g/mol, XLogP of 5.51, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(benzenesulfonyl)-2-[6-(8-chloroquinolin-6-yl)-2-oxo-7-phenyl-1H-1,8-naphthyridin-3-yl]acetamide is sourced from PubChem (CID 137438654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).