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

C22H17ClN2O3S — CID 57383420

IUPAC(11S)-N-[(4-chlorophenyl)methyl]-5-methyl-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCN1C(=O)c2ccccc2[S@](=O)c2ccc(C(=O)NCc3ccc(Cl)cc3)cc21
InChIInChI=1S/C22H17ClN2O3S/c1-25-18-12-15(21(26)24-13-14-6-9-16(23)10-7-14)8-11-20(18)29(28)19-5-3-2-4-17(19)22(25)27/h2-12H,13H2,1H3,(H,24,26)/t29-/m0/s1
InChIKeyUVDKNORLEFTOMX-LJAQVGFWSA-N
MW424.91 g/mol
LogP4.03
Rot. Bonds3

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

(11S)-N-[(4-chlorophenyl)methyl]-5-methyl-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide (PubChem CID 57383420) has the molecular formula C22H17ClN2O3S and a molecular weight of 424.91 g/mol. Its IUPAC name is (11S)-N-[(4-chlorophenyl)methyl]-5-methyl-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

Compound Name(11S)-N-[(4-chlorophenyl)methyl]-5-methyl-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
PubChem CID57383420
Molecular FormulaC22H17ClN2O3S
Molecular Weight424.91 g/mol
Exact Mass424.06
IUPAC Name(11S)-N-[(4-chlorophenyl)methyl]-5-methyl-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCN1C(=O)c2ccccc2[S@](=O)c2ccc(C(=O)NCc3ccc(Cl)cc3)cc21
InChIInChI=1S/C22H17ClN2O3S/c1-25-18-12-15(21(26)24-13-14-6-9-16(23)10-7-14)8-11-20(18)29(28)19-5-3-2-4-17(19)22(25)27/h2-12H,13H2,1H3,(H,24,26)/t29-/m0/s1
InChIKeyUVDKNORLEFTOMX-LJAQVGFWSA-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 (11S)-N-[(4-chlorophenyl)methyl]-5-methyl-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide?
The IUPAC name of (11S)-N-[(4-chlorophenyl)methyl]-5-methyl-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide (CID 57383420) is (11S)-N-[(4-chlorophenyl)methyl]-5-methyl-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide.
What is the SMILES notation for (11S)-N-[(4-chlorophenyl)methyl]-5-methyl-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide?
The canonical SMILES for (11S)-N-[(4-chlorophenyl)methyl]-5-methyl-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide is CN1C(=O)c2ccccc2[S@](=O)c2ccc(C(=O)NCc3ccc(Cl)cc3)cc21.
What is the InChIKey of (11S)-N-[(4-chlorophenyl)methyl]-5-methyl-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide?
The InChIKey is UVDKNORLEFTOMX-LJAQVGFWSA-N. The full InChI is InChI=1S/C22H17ClN2O3S/c1-25-18-12-15(21(26)24-13-14-6-9-16(23)10-7-14)8-11-20(18)29(28)19-5-3-2-4-17(19)22(25)27/h2-12H,13H2,1H3,(H,24,26)/t29-/m0/s1.
What are the key properties of (11S)-N-[(4-chlorophenyl)methyl]-5-methyl-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide?
(11S)-N-[(4-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 (11S)-N-[(4-chlorophenyl)methyl]-5-methyl-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 57383420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).