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

C24H18ClF3N2O4S — CID 54693811

IUPAC1-[(4-chlorophenyl)methyl]-4-hydroxy-2,2-dioxo-N-[3-(trifluoromethyl)phenyl]-3H-2λ6,1-benzothiazepine-5-carboxamide
SMILESO=C(Nc1cccc(C(F)(F)F)c1)C1=C(O)CS(=O)(=O)N(Cc2ccc(Cl)cc2)c2ccccc21
InChIInChI=1S/C24H18ClF3N2O4S/c25-17-10-8-15(9-11-17)13-30-20-7-2-1-6-19(20)22(21(31)14-35(30,33)34)23(32)29-18-5-3-4-16(12-18)24(26,27)28/h1-12,31H,13-14H2,(H,29,32)
InChIKeyIOJVPULKVHAQTK-UHFFFAOYSA-N
MW522.93 g/mol
LogP5.62
Rot. Bonds4

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

1-[(4-chlorophenyl)methyl]-4-hydroxy-2,2-dioxo-N-[3-(trifluoromethyl)phenyl]-3H-2λ6,1-benzothiazepine-5-carboxamide (PubChem CID 54693811) has the molecular formula C24H18ClF3N2O4S and a molecular weight of 522.93 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-4-hydroxy-2,2-dioxo-N-[3-(trifluoromethyl)phenyl]-3H-2λ6,1-benzothiazepine-5-carboxamide.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-4-hydroxy-2,2-dioxo-N-[3-(trifluoromethyl)phenyl]-3H-2λ6,1-benzothiazepine-5-carboxamide
PubChem CID54693811
Molecular FormulaC24H18ClF3N2O4S
Molecular Weight522.93 g/mol
Exact Mass522.06
IUPAC Name1-[(4-chlorophenyl)methyl]-4-hydroxy-2,2-dioxo-N-[3-(trifluoromethyl)phenyl]-3H-2λ6,1-benzothiazepine-5-carboxamide
SMILESO=C(Nc1cccc(C(F)(F)F)c1)C1=C(O)CS(=O)(=O)N(Cc2ccc(Cl)cc2)c2ccccc21
InChIInChI=1S/C24H18ClF3N2O4S/c25-17-10-8-15(9-11-17)13-30-20-7-2-1-6-19(20)22(21(31)14-35(30,33)34)23(32)29-18-5-3-4-16(12-18)24(26,27)28/h1-12,31H,13-14H2,(H,29,32)
InChIKeyIOJVPULKVHAQTK-UHFFFAOYSA-N
XLogP5.62
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.93
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 3778980
2-[(4-chlorophenyl)methylamino]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 108998161
1-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 19447776
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4-chloro-2-fluoro-N-[3-(trifluoromethyl)phenyl]benzamide
CID 26274156
2-[(4-chlorobenzoyl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 90011775
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1-[(4-chlorophenyl)methyl]-2-oxo-N-[3-(trifluoromethyl)phenyl]-1,8-naphthyridine-3-carboxamide
CID 26844238
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CID 3848011

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-4-hydroxy-2,2-dioxo-N-[3-(trifluoromethyl)phenyl]-3H-2λ6,1-benzothiazepine-5-carboxamide?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-4-hydroxy-2,2-dioxo-N-[3-(trifluoromethyl)phenyl]-3H-2λ6,1-benzothiazepine-5-carboxamide (CID 54693811) is 1-[(4-chlorophenyl)methyl]-4-hydroxy-2,2-dioxo-N-[3-(trifluoromethyl)phenyl]-3H-2λ6,1-benzothiazepine-5-carboxamide.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-4-hydroxy-2,2-dioxo-N-[3-(trifluoromethyl)phenyl]-3H-2λ6,1-benzothiazepine-5-carboxamide?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-4-hydroxy-2,2-dioxo-N-[3-(trifluoromethyl)phenyl]-3H-2λ6,1-benzothiazepine-5-carboxamide is O=C(Nc1cccc(C(F)(F)F)c1)C1=C(O)CS(=O)(=O)N(Cc2ccc(Cl)cc2)c2ccccc21.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-4-hydroxy-2,2-dioxo-N-[3-(trifluoromethyl)phenyl]-3H-2λ6,1-benzothiazepine-5-carboxamide?
The InChIKey is IOJVPULKVHAQTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClF3N2O4S/c25-17-10-8-15(9-11-17)13-30-20-7-2-1-6-19(20)22(21(31)14-35(30,33)34)23(32)29-18-5-3-4-16(12-18)24(26,27)28/h1-12,31H,13-14H2,(H,29,32).
What are the key properties of 1-[(4-chlorophenyl)methyl]-4-hydroxy-2,2-dioxo-N-[3-(trifluoromethyl)phenyl]-3H-2λ6,1-benzothiazepine-5-carboxamide?
1-[(4-chlorophenyl)methyl]-4-hydroxy-2,2-dioxo-N-[3-(trifluoromethyl)phenyl]-3H-2λ6,1-benzothiazepine-5-carboxamide has a molecular weight of 522.93 g/mol, XLogP of 5.62, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-4-hydroxy-2,2-dioxo-N-[3-(trifluoromethyl)phenyl]-3H-2λ6,1-benzothiazepine-5-carboxamide is sourced from PubChem (CID 54693811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).