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BEBBHKKOLOXZBF-UHFFFAOYSA-N

C18H16ClN3O3S — CID 75204011

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC8-(4-chlorophenyl)-N-(2-methylsulfonylethyl)-1,6-naphthyridine-2-carboxamide
SMILESCS(=O)(=O)CCNC(=O)c1ccc2cncc(-c3ccc(Cl)cc3)c2n1
InChIInChI=1S/C18H16ClN3O3S/c1-26(24,25)9-8-21-18(23)16-7-4-13-10-20-11-15(17(13)22-16)12-2-5-14(19)6-3-12/h2-7,10-11H,8-9H2,1H3,(H,21,23)
InChIKeyBEBBHKKOLOXZBF-UHFFFAOYSA-N
MW389.86 g/mol
LogP2.72
Rot. Bonds5

About BEBBHKKOLOXZBF-UHFFFAOYSA-N

BEBBHKKOLOXZBF-UHFFFAOYSA-N (PubChem CID 75204011) has the molecular formula C18H16ClN3O3S and a molecular weight of 389.86 g/mol. Its IUPAC name is 8-(4-chlorophenyl)-N-(2-methylsulfonylethyl)-1,6-naphthyridine-2-carboxamide.

Molecular Properties

Compound NameBEBBHKKOLOXZBF-UHFFFAOYSA-N
PubChem CID75204011
Molecular FormulaC18H16ClN3O3S
Molecular Weight389.86 g/mol
Exact Mass389.06
IUPAC Name8-(4-chlorophenyl)-N-(2-methylsulfonylethyl)-1,6-naphthyridine-2-carboxamide
SMILESCS(=O)(=O)CCNC(=O)c1ccc2cncc(-c3ccc(Cl)cc3)c2n1
InChIInChI=1S/C18H16ClN3O3S/c1-26(24,25)9-8-21-18(23)16-7-4-13-10-20-11-15(17(13)22-16)12-2-5-14(19)6-3-12/h2-7,10-11H,8-9H2,1H3,(H,21,23)
InChIKeyBEBBHKKOLOXZBF-UHFFFAOYSA-N
XLogP2.72
TPSA89.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.86
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of BEBBHKKOLOXZBF-UHFFFAOYSA-N?
The IUPAC name of BEBBHKKOLOXZBF-UHFFFAOYSA-N (CID 75204011) is 8-(4-chlorophenyl)-N-(2-methylsulfonylethyl)-1,6-naphthyridine-2-carboxamide.
What is the SMILES notation for BEBBHKKOLOXZBF-UHFFFAOYSA-N?
The canonical SMILES for BEBBHKKOLOXZBF-UHFFFAOYSA-N is CS(=O)(=O)CCNC(=O)c1ccc2cncc(-c3ccc(Cl)cc3)c2n1.
What is the InChIKey of BEBBHKKOLOXZBF-UHFFFAOYSA-N?
The InChIKey is BEBBHKKOLOXZBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN3O3S/c1-26(24,25)9-8-21-18(23)16-7-4-13-10-20-11-15(17(13)22-16)12-2-5-14(19)6-3-12/h2-7,10-11H,8-9H2,1H3,(H,21,23).
What are the key properties of BEBBHKKOLOXZBF-UHFFFAOYSA-N?
BEBBHKKOLOXZBF-UHFFFAOYSA-N has a molecular weight of 389.86 g/mol, XLogP of 2.72, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for BEBBHKKOLOXZBF-UHFFFAOYSA-N is sourced from PubChem (CID 75204011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

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