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

C24H22N2O5S2 — CID 57383418

IUPAC5-ethyl-N-[(4-methylsulfonylphenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCCN1C(=O)c2ccccc2S(=O)c2ccc(C(=O)NCc3ccc(S(C)(=O)=O)cc3)cc21
InChIInChI=1S/C24H22N2O5S2/c1-3-26-20-14-17(23(27)25-15-16-8-11-18(12-9-16)33(2,30)31)10-13-22(20)32(29)21-7-5-4-6-19(21)24(26)28/h4-14H,3,15H2,1-2H3,(H,25,27)
InChIKeyCDCUYTDPBNNJDE-UHFFFAOYSA-N
MW482.58 g/mol
LogP3.17
Rot. Bonds5

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

5-ethyl-N-[(4-methylsulfonylphenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide (PubChem CID 57383418) has the molecular formula C24H22N2O5S2 and a molecular weight of 482.58 g/mol. Its IUPAC name is 5-ethyl-N-[(4-methylsulfonylphenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

Compound Name5-ethyl-N-[(4-methylsulfonylphenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
PubChem CID57383418
Molecular FormulaC24H22N2O5S2
Molecular Weight482.58 g/mol
Exact Mass482.10
IUPAC Name5-ethyl-N-[(4-methylsulfonylphenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCCN1C(=O)c2ccccc2S(=O)c2ccc(C(=O)NCc3ccc(S(C)(=O)=O)cc3)cc21
InChIInChI=1S/C24H22N2O5S2/c1-3-26-20-14-17(23(27)25-15-16-8-11-18(12-9-16)33(2,30)31)10-13-22(20)32(29)21-7-5-4-6-19(21)24(26)28/h4-14H,3,15H2,1-2H3,(H,25,27)
InChIKeyCDCUYTDPBNNJDE-UHFFFAOYSA-N
XLogP3.17
TPSA100.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.58
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-N-[(4-methylsulfonylphenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide?
The IUPAC name of 5-ethyl-N-[(4-methylsulfonylphenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide (CID 57383418) is 5-ethyl-N-[(4-methylsulfonylphenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide.
What is the SMILES notation for 5-ethyl-N-[(4-methylsulfonylphenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide?
The canonical SMILES for 5-ethyl-N-[(4-methylsulfonylphenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide is CCN1C(=O)c2ccccc2S(=O)c2ccc(C(=O)NCc3ccc(S(C)(=O)=O)cc3)cc21.
What is the InChIKey of 5-ethyl-N-[(4-methylsulfonylphenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide?
The InChIKey is CDCUYTDPBNNJDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O5S2/c1-3-26-20-14-17(23(27)25-15-16-8-11-18(12-9-16)33(2,30)31)10-13-22(20)32(29)21-7-5-4-6-19(21)24(26)28/h4-14H,3,15H2,1-2H3,(H,25,27).
What are the key properties of 5-ethyl-N-[(4-methylsulfonylphenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide?
5-ethyl-N-[(4-methylsulfonylphenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide has a molecular weight of 482.58 g/mol, XLogP of 3.17, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-N-[(4-methylsulfonylphenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 57383418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).