3-chloro-N-(4-methoxybutyl)-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine

C19H23ClN2O3S — CID 126713077

IUPAC3-chloro-N-(4-methoxybutyl)-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine
SMILESCOCCCCNC1c2ccccc2N(C)S(=O)(=O)c2cc(Cl)ccc21
InChIInChI=1S/C19H23ClN2O3S/c1-22-17-8-4-3-7-15(17)19(21-11-5-6-12-25-2)16-10-9-14(20)13-18(16)26(22,23)24/h3-4,7-10,13,19,21H,5-6,11-12H2,1-2H3
InChIKeyFMUYRGADXYSSDY-UHFFFAOYSA-N
MW394.92 g/mol
LogP3.58
Rot. Bonds6

About 3-chloro-N-(4-methoxybutyl)-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine

3-chloro-N-(4-methoxybutyl)-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine (PubChem CID 126713077) has the molecular formula C19H23ClN2O3S and a molecular weight of 394.92 g/mol. Its IUPAC name is 3-chloro-N-(4-methoxybutyl)-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine.

Molecular Properties

Compound Name3-chloro-N-(4-methoxybutyl)-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine
PubChem CID126713077
Molecular FormulaC19H23ClN2O3S
Molecular Weight394.92 g/mol
Exact Mass394.11
IUPAC Name3-chloro-N-(4-methoxybutyl)-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine
SMILESCOCCCCNC1c2ccccc2N(C)S(=O)(=O)c2cc(Cl)ccc21
InChIInChI=1S/C19H23ClN2O3S/c1-22-17-8-4-3-7-15(17)19(21-11-5-6-12-25-2)16-10-9-14(20)13-18(16)26(22,23)24/h3-4,7-10,13,19,21H,5-6,11-12H2,1-2H3
InChIKeyFMUYRGADXYSSDY-UHFFFAOYSA-N
XLogP3.58
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.92
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-chloro-N-(4-methoxybutyl)-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-chloro-N-(5-methoxypentyl)-6-methyl-5-methylidene-5-oxo-11H-benzo[c][2,1]benzothiazepin-11-amine
CID 159309207
N-(7-methoxyheptyl)-3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine
CID 130287111
4-[(3-chloro-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]butan-1-olate
CID 163425855
3-iodo-N-(3-methoxypropyl)-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine
CID 126712998
3-ethyl-N-(3-methoxypropyl)-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine
CID 123564075
sodium 7-[(3-chloro-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]heptanoic acid
CID 22734988
N-(3-methoxypropyl)-6-methyl-5,5-dioxo-3-propan-2-ylsulfanyl-11H-benzo[c][2,1]benzothiazepin-11-amine
CID 123509942
carbon dioxide;2,6-dimethyl-N-octyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;N-(3-methoxypropyl)-2,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;bis(N-(3-methoxypropyl)-3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine)
CID 157324584
carbon dioxide;4-[(3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]butan-1-ol;3,6-dimethyl-N-octyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;N-heptyl-3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine;N-(3-methoxypropyl)-3,6-dimethyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine
CID 165015537
N-butyl-6-methyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-amine
CID 159744266
3-chloro-N-(5-methoxypentyl)-6-methyl-11H-benzo[c][2,1]benzothiazepin-11-amine
CID 163239793
3-fluoro-6-methyl-N-octyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine
CID 130287075

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(4-methoxybutyl)-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine?
The IUPAC name of 3-chloro-N-(4-methoxybutyl)-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine (CID 126713077) is 3-chloro-N-(4-methoxybutyl)-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine.
What is the SMILES notation for 3-chloro-N-(4-methoxybutyl)-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine?
The canonical SMILES for 3-chloro-N-(4-methoxybutyl)-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine is COCCCCNC1c2ccccc2N(C)S(=O)(=O)c2cc(Cl)ccc21.
What is the InChIKey of 3-chloro-N-(4-methoxybutyl)-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine?
The InChIKey is FMUYRGADXYSSDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClN2O3S/c1-22-17-8-4-3-7-15(17)19(21-11-5-6-12-25-2)16-10-9-14(20)13-18(16)26(22,23)24/h3-4,7-10,13,19,21H,5-6,11-12H2,1-2H3.
What are the key properties of 3-chloro-N-(4-methoxybutyl)-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine?
3-chloro-N-(4-methoxybutyl)-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine has a molecular weight of 394.92 g/mol, XLogP of 3.58, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(4-methoxybutyl)-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine is sourced from PubChem (CID 126713077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).