N-hydroxy-6-(8-methoxy-6,11,11-trioxobenzo[b][1,4]benzothiazepin-5-yl)hexanamide

C20H22N2O6S — CID 122548369

IUPACN-hydroxy-6-(8-methoxy-6,11,11-trioxobenzo[b][1,4]benzothiazepin-5-yl)hexanamide
SMILESCOc1ccc2c(c1)C(=O)N(CCCCCC(=O)NO)c1ccccc1S2(=O)=O
InChIInChI=1S/C20H22N2O6S/c1-28-14-10-11-17-15(13-14)20(24)22(12-6-2-3-9-19(23)21-25)16-7-4-5-8-18(16)29(17,26)27/h4-5,7-8,10-11,13,25H,2-3,6,9,12H2,1H3,(H,21,23)
InChIKeyMRIGHUMOWXZEEI-UHFFFAOYSA-N
MW418.47 g/mol
LogP2.55
Rot. Bonds7

About N-hydroxy-6-(8-methoxy-6,11,11-trioxobenzo[b][1,4]benzothiazepin-5-yl)hexanamide

N-hydroxy-6-(8-methoxy-6,11,11-trioxobenzo[b][1,4]benzothiazepin-5-yl)hexanamide (PubChem CID 122548369) has the molecular formula C20H22N2O6S and a molecular weight of 418.47 g/mol. Its IUPAC name is N-hydroxy-6-(8-methoxy-6,11,11-trioxobenzo[b][1,4]benzothiazepin-5-yl)hexanamide.

Molecular Properties

Compound NameN-hydroxy-6-(8-methoxy-6,11,11-trioxobenzo[b][1,4]benzothiazepin-5-yl)hexanamide
PubChem CID122548369
Molecular FormulaC20H22N2O6S
Molecular Weight418.47 g/mol
Exact Mass418.12
IUPAC NameN-hydroxy-6-(8-methoxy-6,11,11-trioxobenzo[b][1,4]benzothiazepin-5-yl)hexanamide
SMILESCOc1ccc2c(c1)C(=O)N(CCCCCC(=O)NO)c1ccccc1S2(=O)=O
InChIInChI=1S/C20H22N2O6S/c1-28-14-10-11-17-15(13-14)20(24)22(12-6-2-3-9-19(23)21-25)16-7-4-5-8-18(16)29(17,26)27/h4-5,7-8,10-11,13,25H,2-3,6,9,12H2,1H3,(H,21,23)
InChIKeyMRIGHUMOWXZEEI-UHFFFAOYSA-N
XLogP2.55
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.47
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(4-(4-(4-(dimethylamino)phenyl)-4-oxobutoxy)phenylsulfonyl)-N-hydroxytetrahydro-2H-pyran-4-carboxamide
CID 10141214
N-hydroxy-6-(3-methoxy-6,11,11-trioxobenzo[b][1,4]benzothiazepin-5-yl)hexanamide
CID 11848284
N-hydroxy-6-(3-methoxy-6-oxobenzo[b][1,4]benzothiazepin-5-yl)hexanamide
CID 11849154
10-ethyl-N~8~-(4-methoxybenzyl)-5,11-dioxo-10,11-dihydro-5H-5lambda~4~-dibenzo[b,f][1,4]thiazepine-8-carboxamide
CID 16007814
4-(4-(3-(4-(dimethylamino)benzamido)propoxy)phenylsulfonyl)-N-hydroxytetrahydro-2H-pyran-4-carboxamide
CID 20620757
(11S)-5-ethyl-N-[(4-methoxyphenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 57383403
N-(4-methoxyphenyl)-5-methyl-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 57383404
5-ethyl-N-[(3-methoxyphenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 57383409
N-(5-ethyl-6,11-dioxobenzo[b][1,4]benzothiazepin-3-yl)-2-(4-methoxyphenyl)acetamide
CID 57383419
N-[(4-methoxyphenyl)methyl]-6,11-dioxo-5-propylbenzo[b][1,4]benzothiazepine-3-carboxamide
CID 57383423
N-[(4-methoxyphenyl)methyl]-6,11-dioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 57383425
5-ethyl-N-[2-(4-methoxyphenyl)ethyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 57383427

Frequently Asked Questions

What is the IUPAC name of N-hydroxy-6-(8-methoxy-6,11,11-trioxobenzo[b][1,4]benzothiazepin-5-yl)hexanamide?
The IUPAC name of N-hydroxy-6-(8-methoxy-6,11,11-trioxobenzo[b][1,4]benzothiazepin-5-yl)hexanamide (CID 122548369) is N-hydroxy-6-(8-methoxy-6,11,11-trioxobenzo[b][1,4]benzothiazepin-5-yl)hexanamide.
What is the SMILES notation for N-hydroxy-6-(8-methoxy-6,11,11-trioxobenzo[b][1,4]benzothiazepin-5-yl)hexanamide?
The canonical SMILES for N-hydroxy-6-(8-methoxy-6,11,11-trioxobenzo[b][1,4]benzothiazepin-5-yl)hexanamide is COc1ccc2c(c1)C(=O)N(CCCCCC(=O)NO)c1ccccc1S2(=O)=O.
What is the InChIKey of N-hydroxy-6-(8-methoxy-6,11,11-trioxobenzo[b][1,4]benzothiazepin-5-yl)hexanamide?
The InChIKey is MRIGHUMOWXZEEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O6S/c1-28-14-10-11-17-15(13-14)20(24)22(12-6-2-3-9-19(23)21-25)16-7-4-5-8-18(16)29(17,26)27/h4-5,7-8,10-11,13,25H,2-3,6,9,12H2,1H3,(H,21,23).
What are the key properties of N-hydroxy-6-(8-methoxy-6,11,11-trioxobenzo[b][1,4]benzothiazepin-5-yl)hexanamide?
N-hydroxy-6-(8-methoxy-6,11,11-trioxobenzo[b][1,4]benzothiazepin-5-yl)hexanamide has a molecular weight of 418.47 g/mol, XLogP of 2.55, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-6-(8-methoxy-6,11,11-trioxobenzo[b][1,4]benzothiazepin-5-yl)hexanamide is sourced from PubChem (CID 122548369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).