N-cyclohexyl-5-ethyl-N-methyl-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide

C23H26N2O4S — CID 46255387

IUPACN-cyclohexyl-5-ethyl-N-methyl-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCCN1C(=O)c2ccccc2S(=O)(=O)c2ccc(C(=O)N(C)C3CCCCC3)cc21
InChIInChI=1S/C23H26N2O4S/c1-3-25-19-15-16(22(26)24(2)17-9-5-4-6-10-17)13-14-21(19)30(28,29)20-12-8-7-11-18(20)23(25)27/h7-8,11-15,17H,3-6,9-10H2,1-2H3
InChIKeyGHASJYTXXPCOLB-UHFFFAOYSA-N
MW426.54 g/mol
LogP3.90
Rot. Bonds3

About N-cyclohexyl-5-ethyl-N-methyl-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide

N-cyclohexyl-5-ethyl-N-methyl-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide (PubChem CID 46255387) has the molecular formula C23H26N2O4S and a molecular weight of 426.54 g/mol. Its IUPAC name is N-cyclohexyl-5-ethyl-N-methyl-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

Compound NameN-cyclohexyl-5-ethyl-N-methyl-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide
PubChem CID46255387
Molecular FormulaC23H26N2O4S
Molecular Weight426.54 g/mol
Exact Mass426.16
IUPAC NameN-cyclohexyl-5-ethyl-N-methyl-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCCN1C(=O)c2ccccc2S(=O)(=O)c2ccc(C(=O)N(C)C3CCCCC3)cc21
InChIInChI=1S/C23H26N2O4S/c1-3-25-19-15-16(22(26)24(2)17-9-5-4-6-10-17)13-14-21(19)30(28,29)20-12-8-7-11-18(20)23(25)27/h7-8,11-15,17H,3-6,9-10H2,1-2H3
InChIKeyGHASJYTXXPCOLB-UHFFFAOYSA-N
XLogP3.90
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.54
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-5-ethyl-N-methyl-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide?
The IUPAC name of N-cyclohexyl-5-ethyl-N-methyl-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide (CID 46255387) is N-cyclohexyl-5-ethyl-N-methyl-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide.
What is the SMILES notation for N-cyclohexyl-5-ethyl-N-methyl-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide?
The canonical SMILES for N-cyclohexyl-5-ethyl-N-methyl-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide is CCN1C(=O)c2ccccc2S(=O)(=O)c2ccc(C(=O)N(C)C3CCCCC3)cc21.
What is the InChIKey of N-cyclohexyl-5-ethyl-N-methyl-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide?
The InChIKey is GHASJYTXXPCOLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O4S/c1-3-25-19-15-16(22(26)24(2)17-9-5-4-6-10-17)13-14-21(19)30(28,29)20-12-8-7-11-18(20)23(25)27/h7-8,11-15,17H,3-6,9-10H2,1-2H3.
What are the key properties of N-cyclohexyl-5-ethyl-N-methyl-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide?
N-cyclohexyl-5-ethyl-N-methyl-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide has a molecular weight of 426.54 g/mol, XLogP of 3.90, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-5-ethyl-N-methyl-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 46255387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).