6-(3-chloro-6,11,11-trioxobenzo[b][1,4]benzothiazepin-5-yl)-N-hydroxyhexanamide

C19H19ClN2O5S — CID 11848286

IUPAC6-(3-chloro-6,11,11-trioxobenzo[b][1,4]benzothiazepin-5-yl)-N-hydroxyhexanamide
SMILESO=C(CCCCCN1C(=O)c2ccccc2S(=O)(=O)c2ccc(Cl)cc21)NO
InChIInChI=1S/C19H19ClN2O5S/c20-13-9-10-17-15(12-13)22(11-5-1-2-8-18(23)21-25)19(24)14-6-3-4-7-16(14)28(17,26)27/h3-4,6-7,9-10,12,25H,1-2,5,8,11H2,(H,21,23)
InChIKeyNFHXGOMHHHZQGV-UHFFFAOYSA-N
MW422.89 g/mol
LogP3.20
Rot. Bonds6

About 6-(3-chloro-6,11,11-trioxobenzo[b][1,4]benzothiazepin-5-yl)-N-hydroxyhexanamide

6-(3-chloro-6,11,11-trioxobenzo[b][1,4]benzothiazepin-5-yl)-N-hydroxyhexanamide (PubChem CID 11848286) has the molecular formula C19H19ClN2O5S and a molecular weight of 422.89 g/mol. Its IUPAC name is 6-(3-chloro-6,11,11-trioxobenzo[b][1,4]benzothiazepin-5-yl)-N-hydroxyhexanamide.

Molecular Properties

Compound Name6-(3-chloro-6,11,11-trioxobenzo[b][1,4]benzothiazepin-5-yl)-N-hydroxyhexanamide
PubChem CID11848286
Molecular FormulaC19H19ClN2O5S
Molecular Weight422.89 g/mol
Exact Mass422.07
IUPAC Name6-(3-chloro-6,11,11-trioxobenzo[b][1,4]benzothiazepin-5-yl)-N-hydroxyhexanamide
SMILESO=C(CCCCCN1C(=O)c2ccccc2S(=O)(=O)c2ccc(Cl)cc21)NO
InChIInChI=1S/C19H19ClN2O5S/c20-13-9-10-17-15(12-13)22(11-5-1-2-8-18(23)21-25)19(24)14-6-3-4-7-16(14)28(17,26)27/h3-4,6-7,9-10,12,25H,1-2,5,8,11H2,(H,21,23)
InChIKeyNFHXGOMHHHZQGV-UHFFFAOYSA-N
XLogP3.20
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.89
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

N-(5-chloro-2-(2-((dimethylamino)methyl)phenylthio)phenyl)-4-fluorobenzamide
CID 44580186
N-hydroxy-6-(6,11,11-trioxobenzo[b][1,4]benzothiazepin-5-yl)hexanamide
CID 11848285
N-hydroxy-6-(6-oxobenzo[b][1,4]benzothiazepin-5-yl)hexanamide
CID 11849153
6-(3-chloro-6-oxobenzo[b][1,4]benzothiazepin-5-yl)-N-hydroxyhexanamide
CID 11849156
N-[(4-chlorophenyl)methyl]-5-methyl-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 57383411
N-[(3-chlorophenyl)methyl]-5-methyl-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 57383413
(11S)-N-[(4-chlorophenyl)methyl]-5-methyl-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 57383420
10-(3-chlorobenzyl)-N-isopropyl-11-oxo-10,11-dihydrodibenzo[b,f][1,4]thiazepine-8-carboxamide 5-oxide
CID 4107384
10-(3-Chlorobenzyl)-8-(1-piperidinylcarbonyl)dibenzo[B,F][1,4]thiazepin-11(10H)-one 5,5-dioxide
CID 4131229
4-(4-Chlorobenzenesulfonyl)-3-acetamido-N-[(4-methylphenyl)methyl]benzamide
CID 4549288
10-(3-Chlorobenzyl)-8-(1-pyrrolidinylcarbonyl)dibenzo[B,F][1,4]thiazepin-11(10H)-one 5,5-dioxide
CID 5097434
N-(4-chlorobenzyl)-10-ethyl-11-oxo-10,11-dihydrodibenzo[b,f][1,4]thiazepine-8-carboxamide 5-oxide
CID 16007812

Frequently Asked Questions

What is the IUPAC name of 6-(3-chloro-6,11,11-trioxobenzo[b][1,4]benzothiazepin-5-yl)-N-hydroxyhexanamide?
The IUPAC name of 6-(3-chloro-6,11,11-trioxobenzo[b][1,4]benzothiazepin-5-yl)-N-hydroxyhexanamide (CID 11848286) is 6-(3-chloro-6,11,11-trioxobenzo[b][1,4]benzothiazepin-5-yl)-N-hydroxyhexanamide.
What is the SMILES notation for 6-(3-chloro-6,11,11-trioxobenzo[b][1,4]benzothiazepin-5-yl)-N-hydroxyhexanamide?
The canonical SMILES for 6-(3-chloro-6,11,11-trioxobenzo[b][1,4]benzothiazepin-5-yl)-N-hydroxyhexanamide is O=C(CCCCCN1C(=O)c2ccccc2S(=O)(=O)c2ccc(Cl)cc21)NO.
What is the InChIKey of 6-(3-chloro-6,11,11-trioxobenzo[b][1,4]benzothiazepin-5-yl)-N-hydroxyhexanamide?
The InChIKey is NFHXGOMHHHZQGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN2O5S/c20-13-9-10-17-15(12-13)22(11-5-1-2-8-18(23)21-25)19(24)14-6-3-4-7-16(14)28(17,26)27/h3-4,6-7,9-10,12,25H,1-2,5,8,11H2,(H,21,23).
What are the key properties of 6-(3-chloro-6,11,11-trioxobenzo[b][1,4]benzothiazepin-5-yl)-N-hydroxyhexanamide?
6-(3-chloro-6,11,11-trioxobenzo[b][1,4]benzothiazepin-5-yl)-N-hydroxyhexanamide has a molecular weight of 422.89 g/mol, XLogP of 3.20, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-chloro-6,11,11-trioxobenzo[b][1,4]benzothiazepin-5-yl)-N-hydroxyhexanamide is sourced from PubChem (CID 11848286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).