sodium;N-(4-chlorophenyl)-1-[(4-chlorophenyl)methyl]-4-hydroxy-2,2-dioxo-3H-2λ6,1-benzothiazepine-5-carboxamide;hydride

C23H19Cl2N2NaO4S — CID 173397381

IUPACsodium;N-(4-chlorophenyl)-1-[(4-chlorophenyl)methyl]-4-hydroxy-2,2-dioxo-3H-2λ6,1-benzothiazepine-5-carboxamide;hydride
SMILESO=C(Nc1ccc(Cl)cc1)C1=C(O)CS(=O)(=O)N(Cc2ccc(Cl)cc2)c2ccccc21.[H-].[Na+]
InChIInChI=1S/C23H18Cl2N2O4S.Na.H/c24-16-7-5-15(6-8-16)13-27-20-4-2-1-3-19(20)22(21(28)14-32(27,30)31)23(29)26-18-11-9-17(25)10-12-18;;/h1-12,28H,13-14H2,(H,26,29);;/q;+1;-1
InChIKeyZMARMAGDNBTVDD-UHFFFAOYSA-N
MW513.38 g/mol
LogP2.37
Rot. Bonds4

About sodium;N-(4-chlorophenyl)-1-[(4-chlorophenyl)methyl]-4-hydroxy-2,2-dioxo-3H-2λ6,1-benzothiazepine-5-carboxamide;hydride

sodium;N-(4-chlorophenyl)-1-[(4-chlorophenyl)methyl]-4-hydroxy-2,2-dioxo-3H-2λ6,1-benzothiazepine-5-carboxamide;hydride (PubChem CID 173397381) has the molecular formula C23H19Cl2N2NaO4S and a molecular weight of 513.38 g/mol. Its IUPAC name is sodium;N-(4-chlorophenyl)-1-[(4-chlorophenyl)methyl]-4-hydroxy-2,2-dioxo-3H-2λ6,1-benzothiazepine-5-carboxamide;hydride.

Molecular Properties

Compound Namesodium;N-(4-chlorophenyl)-1-[(4-chlorophenyl)methyl]-4-hydroxy-2,2-dioxo-3H-2λ6,1-benzothiazepine-5-carboxamide;hydride
PubChem CID173397381
Molecular FormulaC23H19Cl2N2NaO4S
Molecular Weight513.38 g/mol
Exact Mass512.03
IUPAC Namesodium;N-(4-chlorophenyl)-1-[(4-chlorophenyl)methyl]-4-hydroxy-2,2-dioxo-3H-2λ6,1-benzothiazepine-5-carboxamide;hydride
SMILESO=C(Nc1ccc(Cl)cc1)C1=C(O)CS(=O)(=O)N(Cc2ccc(Cl)cc2)c2ccccc21.[H-].[Na+]
InChIInChI=1S/C23H18Cl2N2O4S.Na.H/c24-16-7-5-15(6-8-16)13-27-20-4-2-1-3-19(20)22(21(28)14-32(27,30)31)23(29)26-18-11-9-17(25)10-12-18;;/h1-12,28H,13-14H2,(H,26,29);;/q;+1;-1
InChIKeyZMARMAGDNBTVDD-UHFFFAOYSA-N
XLogP2.37
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.38
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze sodium;N-(4-chlorophenyl)-1-[(4-chlorophenyl)methyl]-4-hydroxy-2,2-dioxo-3H-2λ6,1-benzothiazepine-5-carboxamide;hydride 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

1-[(4-chlorophenyl)methyl]-4-hydroxy-2,2-dioxo-N-[3-(trifluoromethyl)phenyl]-3H-2λ6,1-benzothiazepine-5-carboxamide
CID 54693811
N-(2-chlorophenyl)-1-[(4-chlorophenyl)methyl]-4-hydroxy-2,2-dioxo-2λ6,1-benzothiazine-3-carboxamide
CID 54690087
1-[(4-fluorophenyl)methyl]-4-hydroxy-N-(4-methoxyphenyl)-2,2-dioxo-2λ6,1-benzothiazine-3-carboxamide
CID 142725102
1-[(4-chlorophenyl)methyl]-4-hydroxy-N-(2-methoxyphenyl)-2,2-dioxo-2λ6,1-benzothiazine-3-carboxamide
CID 54690088
N-(4-chlorophenyl)-4-[(6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)methyl]benzamide
CID 50829922
2-[4-[[2-(4-chlorophenyl)benzoyl]amino]phenyl]acetic acid
CID 57465439
6-chloro-N-(4-ethylphenyl)-1-methyl-2,2-dioxo-4-phenyl-2λ6,1-benzothiazine-3-carboxamide
CID 28592389
N-[4-[2-(4-chlorophenyl)ethyl]phenyl]-3-hydroxy-1-benzothiophene-2-carboxamide
CID 154375130
1-[(4-chlorophenyl)methyl]-2,2-dioxo-3-propan-2-yl-2lambda6,1,3-benzothiadiazin-4-one
CID 506499
4-[(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)methyl]-N-phenylbenzamide
CID 7778561
N-(4-chlorophenyl)-3-[(1,3-dioxoisoindol-2-yl)methyl]benzamide
CID 8762375
(3E)-1-[(4-chlorophenyl)methyl]-3-[(2-methoxyethylamino)methylidene]-2,2-dioxo-2λ6,1-benzothiazin-4-one
CID 46506525

Frequently Asked Questions

What is the IUPAC name of sodium;N-(4-chlorophenyl)-1-[(4-chlorophenyl)methyl]-4-hydroxy-2,2-dioxo-3H-2λ6,1-benzothiazepine-5-carboxamide;hydride?
The IUPAC name of sodium;N-(4-chlorophenyl)-1-[(4-chlorophenyl)methyl]-4-hydroxy-2,2-dioxo-3H-2λ6,1-benzothiazepine-5-carboxamide;hydride (CID 173397381) is sodium;N-(4-chlorophenyl)-1-[(4-chlorophenyl)methyl]-4-hydroxy-2,2-dioxo-3H-2λ6,1-benzothiazepine-5-carboxamide;hydride.
What is the SMILES notation for sodium;N-(4-chlorophenyl)-1-[(4-chlorophenyl)methyl]-4-hydroxy-2,2-dioxo-3H-2λ6,1-benzothiazepine-5-carboxamide;hydride?
The canonical SMILES for sodium;N-(4-chlorophenyl)-1-[(4-chlorophenyl)methyl]-4-hydroxy-2,2-dioxo-3H-2λ6,1-benzothiazepine-5-carboxamide;hydride is O=C(Nc1ccc(Cl)cc1)C1=C(O)CS(=O)(=O)N(Cc2ccc(Cl)cc2)c2ccccc21.[H-].[Na+].
What is the InChIKey of sodium;N-(4-chlorophenyl)-1-[(4-chlorophenyl)methyl]-4-hydroxy-2,2-dioxo-3H-2λ6,1-benzothiazepine-5-carboxamide;hydride?
The InChIKey is ZMARMAGDNBTVDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18Cl2N2O4S.Na.H/c24-16-7-5-15(6-8-16)13-27-20-4-2-1-3-19(20)22(21(28)14-32(27,30)31)23(29)26-18-11-9-17(25)10-12-18;;/h1-12,28H,13-14H2,(H,26,29);;/q;+1;-1.
What are the key properties of sodium;N-(4-chlorophenyl)-1-[(4-chlorophenyl)methyl]-4-hydroxy-2,2-dioxo-3H-2λ6,1-benzothiazepine-5-carboxamide;hydride?
sodium;N-(4-chlorophenyl)-1-[(4-chlorophenyl)methyl]-4-hydroxy-2,2-dioxo-3H-2λ6,1-benzothiazepine-5-carboxamide;hydride has a molecular weight of 513.38 g/mol, XLogP of 2.37, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;N-(4-chlorophenyl)-1-[(4-chlorophenyl)methyl]-4-hydroxy-2,2-dioxo-3H-2λ6,1-benzothiazepine-5-carboxamide;hydride is sourced from PubChem (CID 173397381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).