N-[(3-chlorophenyl)methyl]-5-methyl-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide

C22H17ClN2O3S — CID 57383413

IUPACN-[(3-chlorophenyl)methyl]-5-methyl-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCN1C(=O)c2ccccc2S(=O)c2ccc(C(=O)NCc3cccc(Cl)c3)cc21
InChIInChI=1S/C22H17ClN2O3S/c1-25-18-12-15(21(26)24-13-14-5-4-6-16(23)11-14)9-10-20(18)29(28)19-8-3-2-7-17(19)22(25)27/h2-12H,13H2,1H3,(H,24,26)
InChIKeyXMYUQPZEVYTYAU-UHFFFAOYSA-N
MW424.91 g/mol
LogP4.03
Rot. Bonds3

About N-[(3-chlorophenyl)methyl]-5-methyl-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide

N-[(3-chlorophenyl)methyl]-5-methyl-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide (PubChem CID 57383413) has the molecular formula C22H17ClN2O3S and a molecular weight of 424.91 g/mol. Its IUPAC name is N-[(3-chlorophenyl)methyl]-5-methyl-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

Compound NameN-[(3-chlorophenyl)methyl]-5-methyl-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
PubChem CID57383413
Molecular FormulaC22H17ClN2O3S
Molecular Weight424.91 g/mol
Exact Mass424.06
IUPAC NameN-[(3-chlorophenyl)methyl]-5-methyl-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCN1C(=O)c2ccccc2S(=O)c2ccc(C(=O)NCc3cccc(Cl)c3)cc21
InChIInChI=1S/C22H17ClN2O3S/c1-25-18-12-15(21(26)24-13-14-5-4-6-16(23)11-14)9-10-20(18)29(28)19-8-3-2-7-17(19)22(25)27/h2-12H,13H2,1H3,(H,24,26)
InChIKeyXMYUQPZEVYTYAU-UHFFFAOYSA-N
XLogP4.03
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.91
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(3-chlorophenyl)methyl]-5-methyl-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide?
The IUPAC name of N-[(3-chlorophenyl)methyl]-5-methyl-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide (CID 57383413) is N-[(3-chlorophenyl)methyl]-5-methyl-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide.
What is the SMILES notation for N-[(3-chlorophenyl)methyl]-5-methyl-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide?
The canonical SMILES for N-[(3-chlorophenyl)methyl]-5-methyl-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide is CN1C(=O)c2ccccc2S(=O)c2ccc(C(=O)NCc3cccc(Cl)c3)cc21.
What is the InChIKey of N-[(3-chlorophenyl)methyl]-5-methyl-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide?
The InChIKey is XMYUQPZEVYTYAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClN2O3S/c1-25-18-12-15(21(26)24-13-14-5-4-6-16(23)11-14)9-10-20(18)29(28)19-8-3-2-7-17(19)22(25)27/h2-12H,13H2,1H3,(H,24,26).
What are the key properties of N-[(3-chlorophenyl)methyl]-5-methyl-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide?
N-[(3-chlorophenyl)methyl]-5-methyl-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide has a molecular weight of 424.91 g/mol, XLogP of 4.03, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chlorophenyl)methyl]-5-methyl-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 57383413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).