[5-bromo-7-[(4-phenoxyphenyl)methylcarbamoyl]-1,6-naphthyridin-8-yl] 4-methylbenzenesulfonate

C29H22BrN3O5S — CID 71514684

IUPAC[5-bromo-7-[(4-phenoxyphenyl)methylcarbamoyl]-1,6-naphthyridin-8-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2c(C(=O)NCc3ccc(Oc4ccccc4)cc3)nc(Br)c3cccnc23)cc1
InChIInChI=1S/C29H22BrN3O5S/c1-19-9-15-23(16-10-19)39(35,36)38-27-25-24(8-5-17-31-25)28(30)33-26(27)29(34)32-18-20-11-13-22(14-12-20)37-21-6-3-2-4-7-21/h2-17H,18H2,1H3,(H,32,34)
InChIKeyOFXGUJRLVMMFCF-UHFFFAOYSA-N
MW604.48 g/mol
LogP6.19
Rot. Bonds8

About [5-bromo-7-[(4-phenoxyphenyl)methylcarbamoyl]-1,6-naphthyridin-8-yl] 4-methylbenzenesulfonate

[5-bromo-7-[(4-phenoxyphenyl)methylcarbamoyl]-1,6-naphthyridin-8-yl] 4-methylbenzenesulfonate (PubChem CID 71514684) has the molecular formula C29H22BrN3O5S and a molecular weight of 604.48 g/mol. Its IUPAC name is [5-bromo-7-[(4-phenoxyphenyl)methylcarbamoyl]-1,6-naphthyridin-8-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[5-bromo-7-[(4-phenoxyphenyl)methylcarbamoyl]-1,6-naphthyridin-8-yl] 4-methylbenzenesulfonate
PubChem CID71514684
Molecular FormulaC29H22BrN3O5S
Molecular Weight604.48 g/mol
Exact Mass603.05
IUPAC Name[5-bromo-7-[(4-phenoxyphenyl)methylcarbamoyl]-1,6-naphthyridin-8-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2c(C(=O)NCc3ccc(Oc4ccccc4)cc3)nc(Br)c3cccnc23)cc1
InChIInChI=1S/C29H22BrN3O5S/c1-19-9-15-23(16-10-19)39(35,36)38-27-25-24(8-5-17-31-25)28(30)33-26(27)29(34)32-18-20-11-13-22(14-12-20)37-21-6-3-2-4-7-21/h2-17H,18H2,1H3,(H,32,34)
InChIKeyOFXGUJRLVMMFCF-UHFFFAOYSA-N
XLogP6.19
TPSA107.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.48
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [5-bromo-7-[(4-phenoxyphenyl)methylcarbamoyl]-1,6-naphthyridin-8-yl] 4-methylbenzenesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[5-(1,1-dioxothiazinan-2-yl)-7-[(4-fluorophenyl)methylcarbamoyl]-1,6-naphthyridin-8-yl] 4-methylbenzenesulfonate
CID 59983162
7-methoxycarbonyl-8-(4-methylphenyl)sulfonyloxy-5-[methyl(sulfinato)amino]-1,6-naphthyridine
CID 140586500
N-[(4-phenoxyphenyl)methyl]-4-(prop-2-ynylsulfamoyl)benzamide
CID 60618856
N-[[4-(3-methylphenoxy)phenyl]methyl]-1,5-naphthyridine-2-carboxamide
CID 59192088
2-[(4-methoxyphenyl)methylcarbamoyl]pyridine-3-carboxylic acid
CID 19154817
5-bromo-N-[(4-fluorophenyl)methyl]-8-[3-(methanesulfonamido)propylamino]-1,6-naphthyridine-7-carboxamide
CID 45376445
2-methyl-N-[[4-(4-methylphenoxy)phenyl]methyl]pyrazole-3-carboxamide
CID 174965768
N-[(4-methylphenyl)methyl]-3-sulfanylpyridine-2-carboxamide
CID 5274904
N-[(4-phenoxyphenyl)methyl]pyrazine-2-carboxamide
CID 110793747
8-[(4-aminocyclohexyl)amino]-5-bromo-N-[[4-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl]-1,6-naphthyridine-7-carboxamide
CID 45376979
2-amino-N-[[4-[(4-methylphenyl)methoxy]phenyl]methyl]pyridine-3-carboxamide
CID 66844013
N-[[4-(dimethylsulfamoyl)phenyl]methyl]-2-[4-(4-methylphenoxy)phenoxy]acetamide
CID 55846808

Frequently Asked Questions

What is the IUPAC name of [5-bromo-7-[(4-phenoxyphenyl)methylcarbamoyl]-1,6-naphthyridin-8-yl] 4-methylbenzenesulfonate?
The IUPAC name of [5-bromo-7-[(4-phenoxyphenyl)methylcarbamoyl]-1,6-naphthyridin-8-yl] 4-methylbenzenesulfonate (CID 71514684) is [5-bromo-7-[(4-phenoxyphenyl)methylcarbamoyl]-1,6-naphthyridin-8-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for [5-bromo-7-[(4-phenoxyphenyl)methylcarbamoyl]-1,6-naphthyridin-8-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [5-bromo-7-[(4-phenoxyphenyl)methylcarbamoyl]-1,6-naphthyridin-8-yl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)Oc2c(C(=O)NCc3ccc(Oc4ccccc4)cc3)nc(Br)c3cccnc23)cc1.
What is the InChIKey of [5-bromo-7-[(4-phenoxyphenyl)methylcarbamoyl]-1,6-naphthyridin-8-yl] 4-methylbenzenesulfonate?
The InChIKey is OFXGUJRLVMMFCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22BrN3O5S/c1-19-9-15-23(16-10-19)39(35,36)38-27-25-24(8-5-17-31-25)28(30)33-26(27)29(34)32-18-20-11-13-22(14-12-20)37-21-6-3-2-4-7-21/h2-17H,18H2,1H3,(H,32,34).
What are the key properties of [5-bromo-7-[(4-phenoxyphenyl)methylcarbamoyl]-1,6-naphthyridin-8-yl] 4-methylbenzenesulfonate?
[5-bromo-7-[(4-phenoxyphenyl)methylcarbamoyl]-1,6-naphthyridin-8-yl] 4-methylbenzenesulfonate has a molecular weight of 604.48 g/mol, XLogP of 6.19, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-bromo-7-[(4-phenoxyphenyl)methylcarbamoyl]-1,6-naphthyridin-8-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 71514684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).