[5-(1,1-dioxothiazinan-2-yl)-7-[(4-fluorophenyl)methylcarbamoyl]-1,6-naphthyridin-8-yl] 4-methylbenzenesulfonate

C27H25FN4O6S2 — CID 59983162

IUPAC[5-(1,1-dioxothiazinan-2-yl)-7-[(4-fluorophenyl)methylcarbamoyl]-1,6-naphthyridin-8-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2c(C(=O)NCc3ccc(F)cc3)nc(N3CCCCS3(=O)=O)c3cccnc23)cc1
InChIInChI=1S/C27H25FN4O6S2/c1-18-6-12-21(13-7-18)40(36,37)38-25-23-22(5-4-14-29-23)26(32-15-2-3-16-39(32,34)35)31-24(25)27(33)30-17-19-8-10-20(28)11-9-19/h4-14H,2-3,15-17H2,1H3,(H,30,33)
InChIKeyCCHTUYTWQVJVHE-UHFFFAOYSA-N
MW584.65 g/mol
LogP3.71
Rot. Bonds7

About [5-(1,1-dioxothiazinan-2-yl)-7-[(4-fluorophenyl)methylcarbamoyl]-1,6-naphthyridin-8-yl] 4-methylbenzenesulfonate

[5-(1,1-dioxothiazinan-2-yl)-7-[(4-fluorophenyl)methylcarbamoyl]-1,6-naphthyridin-8-yl] 4-methylbenzenesulfonate (PubChem CID 59983162) has the molecular formula C27H25FN4O6S2 and a molecular weight of 584.65 g/mol. Its IUPAC name is [5-(1,1-dioxothiazinan-2-yl)-7-[(4-fluorophenyl)methylcarbamoyl]-1,6-naphthyridin-8-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[5-(1,1-dioxothiazinan-2-yl)-7-[(4-fluorophenyl)methylcarbamoyl]-1,6-naphthyridin-8-yl] 4-methylbenzenesulfonate
PubChem CID59983162
Molecular FormulaC27H25FN4O6S2
Molecular Weight584.65 g/mol
Exact Mass584.12
IUPAC Name[5-(1,1-dioxothiazinan-2-yl)-7-[(4-fluorophenyl)methylcarbamoyl]-1,6-naphthyridin-8-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2c(C(=O)NCc3ccc(F)cc3)nc(N3CCCCS3(=O)=O)c3cccnc23)cc1
InChIInChI=1S/C27H25FN4O6S2/c1-18-6-12-21(13-7-18)40(36,37)38-25-23-22(5-4-14-29-23)26(32-15-2-3-16-39(32,34)35)31-24(25)27(33)30-17-19-8-10-20(28)11-9-19/h4-14H,2-3,15-17H2,1H3,(H,30,33)
InChIKeyCCHTUYTWQVJVHE-UHFFFAOYSA-N
XLogP3.71
TPSA135.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.65
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [5-(1,1-dioxothiazinan-2-yl)-7-[(4-fluorophenyl)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-dioxo-1,2,5-thiadiazepan-2-yl)-N-[(4-fluorophenyl)methyl]-8-hydroxy-1,6-naphthyridine-7-carboxamide
CID 10303080
[5-bromo-7-[(4-phenoxyphenyl)methylcarbamoyl]-1,6-naphthyridin-8-yl] 4-methylbenzenesulfonate
CID 71514684
5-(1,1-dioxothiazinan-2-yl)-8-hydroxy-N-[(2-methylsulfonylphenyl)methyl]-1,6-naphthyridine-7-carboxamide
CID 20816860
5-(1,1-dioxothiazinan-2-yl)-8-hydroxy-N-[[2-(methylcarbamoyl)phenyl]methyl]-1,6-naphthyridine-7-carboxamide
CID 3013404
5-(1,1-dioxido-1,5,2-dithiazepan-2-yl)-N-[(4-fluorophenyl)methyl]-8-hydroxy-1,6-naphthyridine-7-carboxamide
CID 22346260
sodium (Z)-18-[5-(1,1-dioxothiazinan-2-yl)-7-[(4-fluoro-2-methylsulfonylphenyl)methylcarbamoyl]-1,6-naphthyridin-8-yl]octadec-9-enoate
CID 142661231
N-[(4-fluorophenyl)methyl]-8-hydroxy-5-(4-methylpiperazin-1-yl)-1,6-naphthyridine-7-carboxamide
CID 15958274
5-(1,1-dioxothiazinan-2-yl)-N-[(4-fluoro-2-methylsulfonylphenyl)methyl]-1,6-naphthyridine-7-carboxamide
CID 139987344
5-(1,1-dihydroxy-1,2,5-thiadiazepan-2-yl)-N-[(4-fluorophenyl)methyl]-8-hydroxy-1,6-naphthyridine-7-carboxamide
CID 22346479
N-(2-amino-2-oxoethyl)-5-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-[(4-fluorophenyl)methyl]-8-hydroxy-1,6-naphthyridine-7-carboxamide
CID 70998753
5-(5-ethyl-1,1-dioxido-4-oxo-1,2,5-thiadiazepan-2-yl)-N-[(4-fluorophenyl)methyl]-8-hydroxy-1,6-naphthyridine-7-carboxamide
CID 22346335
(5-bromo-8-hydroxy-1,6-naphthyridin-7-yl) acetate;[5-bromo-8-(4-methylphenyl)sulfonyloxy-1,6-naphthyridin-7-yl] acetate;[5-(1,1-dioxothiazinan-2-yl)-8-hydroxy-1,6-naphthyridin-7-yl] acetate;[5-(1,1-dioxothiazinan-2-yl)-8-(4-methylphenyl)sulfonyloxy-1,6-naphthyridin-7-yl] acetate;(8-hydroxy-1,6-naphthyridin-7-yl) acetate;bis(methyl 8-hydroxy-5-methyl-1,6-naphthyridine-7-carboxylate);methyl 8-hydroxy-1,6-naphthyridine-7-carboxylate;thiazinane 1,1-dioxide
CID 161057320

Frequently Asked Questions

What is the IUPAC name of [5-(1,1-dioxothiazinan-2-yl)-7-[(4-fluorophenyl)methylcarbamoyl]-1,6-naphthyridin-8-yl] 4-methylbenzenesulfonate?
The IUPAC name of [5-(1,1-dioxothiazinan-2-yl)-7-[(4-fluorophenyl)methylcarbamoyl]-1,6-naphthyridin-8-yl] 4-methylbenzenesulfonate (CID 59983162) is [5-(1,1-dioxothiazinan-2-yl)-7-[(4-fluorophenyl)methylcarbamoyl]-1,6-naphthyridin-8-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for [5-(1,1-dioxothiazinan-2-yl)-7-[(4-fluorophenyl)methylcarbamoyl]-1,6-naphthyridin-8-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [5-(1,1-dioxothiazinan-2-yl)-7-[(4-fluorophenyl)methylcarbamoyl]-1,6-naphthyridin-8-yl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)Oc2c(C(=O)NCc3ccc(F)cc3)nc(N3CCCCS3(=O)=O)c3cccnc23)cc1.
What is the InChIKey of [5-(1,1-dioxothiazinan-2-yl)-7-[(4-fluorophenyl)methylcarbamoyl]-1,6-naphthyridin-8-yl] 4-methylbenzenesulfonate?
The InChIKey is CCHTUYTWQVJVHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN4O6S2/c1-18-6-12-21(13-7-18)40(36,37)38-25-23-22(5-4-14-29-23)26(32-15-2-3-16-39(32,34)35)31-24(25)27(33)30-17-19-8-10-20(28)11-9-19/h4-14H,2-3,15-17H2,1H3,(H,30,33).
What are the key properties of [5-(1,1-dioxothiazinan-2-yl)-7-[(4-fluorophenyl)methylcarbamoyl]-1,6-naphthyridin-8-yl] 4-methylbenzenesulfonate?
[5-(1,1-dioxothiazinan-2-yl)-7-[(4-fluorophenyl)methylcarbamoyl]-1,6-naphthyridin-8-yl] 4-methylbenzenesulfonate has a molecular weight of 584.65 g/mol, XLogP of 3.71, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(1,1-dioxothiazinan-2-yl)-7-[(4-fluorophenyl)methylcarbamoyl]-1,6-naphthyridin-8-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 59983162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).