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

C19H24N2O4S2 — CID 123413086

IUPACN-(3-methoxypropyl)-6-methyl-3-methylsulfinyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine
SMILESCOCCCNC1c2ccccc2N(C)S(=O)(=O)c2cc(S(C)=O)ccc21
InChIInChI=1S/C19H24N2O4S2/c1-21-17-8-5-4-7-15(17)19(20-11-6-12-25-2)16-10-9-14(26(3)22)13-18(16)27(21,23)24/h4-5,7-10,13,19-20H,6,11-12H2,1-3H3
InChIKeyNWFTZMLUHSBROJ-UHFFFAOYSA-N
MW408.55 g/mol
LogP2.28
Rot. Bonds6

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

N-(3-methoxypropyl)-6-methyl-3-methylsulfinyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine (PubChem CID 123413086) has the molecular formula C19H24N2O4S2 and a molecular weight of 408.55 g/mol. Its IUPAC name is N-(3-methoxypropyl)-6-methyl-3-methylsulfinyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine.

Molecular Properties

Compound NameN-(3-methoxypropyl)-6-methyl-3-methylsulfinyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine
PubChem CID123413086
Molecular FormulaC19H24N2O4S2
Molecular Weight408.55 g/mol
Exact Mass408.12
IUPAC NameN-(3-methoxypropyl)-6-methyl-3-methylsulfinyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine
SMILESCOCCCNC1c2ccccc2N(C)S(=O)(=O)c2cc(S(C)=O)ccc21
InChIInChI=1S/C19H24N2O4S2/c1-21-17-8-5-4-7-15(17)19(20-11-6-12-25-2)16-10-9-14(26(3)22)13-18(16)27(21,23)24/h4-5,7-10,13,19-20H,6,11-12H2,1-3H3
InChIKeyNWFTZMLUHSBROJ-UHFFFAOYSA-N
XLogP2.28
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.55
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3-methoxypropyl)-6-methyl-3-methylsulfinyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine?
The IUPAC name of N-(3-methoxypropyl)-6-methyl-3-methylsulfinyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine (CID 123413086) is N-(3-methoxypropyl)-6-methyl-3-methylsulfinyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine.
What is the SMILES notation for N-(3-methoxypropyl)-6-methyl-3-methylsulfinyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine?
The canonical SMILES for N-(3-methoxypropyl)-6-methyl-3-methylsulfinyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine is COCCCNC1c2ccccc2N(C)S(=O)(=O)c2cc(S(C)=O)ccc21.
What is the InChIKey of N-(3-methoxypropyl)-6-methyl-3-methylsulfinyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine?
The InChIKey is NWFTZMLUHSBROJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O4S2/c1-21-17-8-5-4-7-15(17)19(20-11-6-12-25-2)16-10-9-14(26(3)22)13-18(16)27(21,23)24/h4-5,7-10,13,19-20H,6,11-12H2,1-3H3.
What are the key properties of N-(3-methoxypropyl)-6-methyl-3-methylsulfinyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine?
N-(3-methoxypropyl)-6-methyl-3-methylsulfinyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine has a molecular weight of 408.55 g/mol, XLogP of 2.28, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methoxypropyl)-6-methyl-3-methylsulfinyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine is sourced from PubChem (CID 123413086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).