8-chloro-N-(3-methoxypropyl)-3,4-dimethyl-2,2-dioxo-1,5-dihydro-2λ6,1-benzothiazepin-5-amine

C15H21ClN2O3S — CID 118374427

IUPAC8-chloro-N-(3-methoxypropyl)-3,4-dimethyl-2,2-dioxo-1,5-dihydro-2λ6,1-benzothiazepin-5-amine
SMILESCOCCCNC1C(C)=C(C)S(=O)(=O)Nc2cc(Cl)ccc21
InChIInChI=1S/C15H21ClN2O3S/c1-10-11(2)22(19,20)18-14-9-12(16)5-6-13(14)15(10)17-7-4-8-21-3/h5-6,9,15,17-18H,4,7-8H2,1-3H3
InChIKeyHWDNGJAAWFIVRL-UHFFFAOYSA-N
MW344.86 g/mol
LogP3.06
Rot. Bonds5

About 8-chloro-N-(3-methoxypropyl)-3,4-dimethyl-2,2-dioxo-1,5-dihydro-2λ6,1-benzothiazepin-5-amine

8-chloro-N-(3-methoxypropyl)-3,4-dimethyl-2,2-dioxo-1,5-dihydro-2λ6,1-benzothiazepin-5-amine (PubChem CID 118374427) has the molecular formula C15H21ClN2O3S and a molecular weight of 344.86 g/mol. Its IUPAC name is 8-chloro-N-(3-methoxypropyl)-3,4-dimethyl-2,2-dioxo-1,5-dihydro-2λ6,1-benzothiazepin-5-amine.

Molecular Properties

Compound Name8-chloro-N-(3-methoxypropyl)-3,4-dimethyl-2,2-dioxo-1,5-dihydro-2λ6,1-benzothiazepin-5-amine
PubChem CID118374427
Molecular FormulaC15H21ClN2O3S
Molecular Weight344.86 g/mol
Exact Mass344.10
IUPAC Name8-chloro-N-(3-methoxypropyl)-3,4-dimethyl-2,2-dioxo-1,5-dihydro-2λ6,1-benzothiazepin-5-amine
SMILESCOCCCNC1C(C)=C(C)S(=O)(=O)Nc2cc(Cl)ccc21
InChIInChI=1S/C15H21ClN2O3S/c1-10-11(2)22(19,20)18-14-9-12(16)5-6-13(14)15(10)17-7-4-8-21-3/h5-6,9,15,17-18H,4,7-8H2,1-3H3
InChIKeyHWDNGJAAWFIVRL-UHFFFAOYSA-N
XLogP3.06
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.86
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-3-[3-(2-methoxyethoxy)propylamino]-1,3-dihydroindol-2-one
CID 43206912
3-chloro-N-(4-methoxybutyl)-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine
CID 126713077
3-(3-methoxypropylamino)-1,3-dihydroindol-2-one
CID 43205039
3-(3-methoxypropylamino)-7-methyl-1,3-dihydroindol-2-one
CID 114997955
3-chloro-N-(5-methoxypentyl)-6-methyl-5-methylidene-5-oxo-11H-benzo[c][2,1]benzothiazepin-11-amine
CID 159309207
3-(3-methoxypropylamino)-6,7-dimethyl-1,3-dihydroindol-2-one
CID 114990077
7-chloro-N-(3-methoxypropyl)-4-methyl-10H-thieno[3,2-c][1,2]benzothiazepin-10-amine
CID 167113346
1-(4-chlorophenyl)-N-(3-methoxypropyl)methanesulfonamide
CID 18891255
4-chloro-2-hydroxy-N-(3-methoxypropyl)benzamide
CID 43090061
3-iodo-N-(3-methoxypropyl)-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine
CID 126712998
3-chloro-N-(5-methoxypentyl)-6-methyl-11H-benzo[c][2,1]benzothiazepin-11-amine
CID 163239793
2-(4-chloro-2-methylphenyl)-N-(3-methoxypropyl)acetamide
CID 67968197

Frequently Asked Questions

What is the IUPAC name of 8-chloro-N-(3-methoxypropyl)-3,4-dimethyl-2,2-dioxo-1,5-dihydro-2λ6,1-benzothiazepin-5-amine?
The IUPAC name of 8-chloro-N-(3-methoxypropyl)-3,4-dimethyl-2,2-dioxo-1,5-dihydro-2λ6,1-benzothiazepin-5-amine (CID 118374427) is 8-chloro-N-(3-methoxypropyl)-3,4-dimethyl-2,2-dioxo-1,5-dihydro-2λ6,1-benzothiazepin-5-amine.
What is the SMILES notation for 8-chloro-N-(3-methoxypropyl)-3,4-dimethyl-2,2-dioxo-1,5-dihydro-2λ6,1-benzothiazepin-5-amine?
The canonical SMILES for 8-chloro-N-(3-methoxypropyl)-3,4-dimethyl-2,2-dioxo-1,5-dihydro-2λ6,1-benzothiazepin-5-amine is COCCCNC1C(C)=C(C)S(=O)(=O)Nc2cc(Cl)ccc21.
What is the InChIKey of 8-chloro-N-(3-methoxypropyl)-3,4-dimethyl-2,2-dioxo-1,5-dihydro-2λ6,1-benzothiazepin-5-amine?
The InChIKey is HWDNGJAAWFIVRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN2O3S/c1-10-11(2)22(19,20)18-14-9-12(16)5-6-13(14)15(10)17-7-4-8-21-3/h5-6,9,15,17-18H,4,7-8H2,1-3H3.
What are the key properties of 8-chloro-N-(3-methoxypropyl)-3,4-dimethyl-2,2-dioxo-1,5-dihydro-2λ6,1-benzothiazepin-5-amine?
8-chloro-N-(3-methoxypropyl)-3,4-dimethyl-2,2-dioxo-1,5-dihydro-2λ6,1-benzothiazepin-5-amine has a molecular weight of 344.86 g/mol, XLogP of 3.06, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-N-(3-methoxypropyl)-3,4-dimethyl-2,2-dioxo-1,5-dihydro-2λ6,1-benzothiazepin-5-amine is sourced from PubChem (CID 118374427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).