N,N-dimethyl-3-(6-methyl-5,5-dioxobenzo[c][1,2,5]benzothiadiazepin-11-yl)propan-1-amine

C18H23N3O2S — CID 23604

IUPACN,N-dimethyl-3-(6-methyl-5,5-dioxobenzo[c][1,2,5]benzothiadiazepin-11-yl)propan-1-amine
SMILESCN(C)CCCN1c2ccccc2N(C)S(=O)(=O)c2ccccc21
InChIInChI=1S/C18H23N3O2S/c1-19(2)13-8-14-21-16-10-5-4-9-15(16)20(3)24(22,23)18-12-7-6-11-17(18)21/h4-7,9-12H,8,13-14H2,1-3H3
InChIKeyNUTAJVOJTUOPHT-UHFFFAOYSA-N
MW345.47 g/mol
LogP2.91
Rot. Bonds4

About N,N-dimethyl-3-(6-methyl-5,5-dioxobenzo[c][1,2,5]benzothiadiazepin-11-yl)propan-1-amine

N,N-dimethyl-3-(6-methyl-5,5-dioxobenzo[c][1,2,5]benzothiadiazepin-11-yl)propan-1-amine (PubChem CID 23604) has the molecular formula C18H23N3O2S and a molecular weight of 345.47 g/mol. Its IUPAC name is N,N-dimethyl-3-(6-methyl-5,5-dioxobenzo[c][1,2,5]benzothiadiazepin-11-yl)propan-1-amine.

Molecular Properties

Compound NameN,N-dimethyl-3-(6-methyl-5,5-dioxobenzo[c][1,2,5]benzothiadiazepin-11-yl)propan-1-amine
PubChem CID23604
Molecular FormulaC18H23N3O2S
Molecular Weight345.47 g/mol
Exact Mass345.15
IUPAC NameN,N-dimethyl-3-(6-methyl-5,5-dioxobenzo[c][1,2,5]benzothiadiazepin-11-yl)propan-1-amine
SMILESCN(C)CCCN1c2ccccc2N(C)S(=O)(=O)c2ccccc21
InChIInChI=1S/C18H23N3O2S/c1-19(2)13-8-14-21-16-10-5-4-9-15(16)20(3)24(22,23)18-12-7-6-11-17(18)21/h4-7,9-12H,8,13-14H2,1-3H3
InChIKeyNUTAJVOJTUOPHT-UHFFFAOYSA-N
XLogP2.91
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.47
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-3-(6-methyl-5,5-dioxobenzo[c][1,2,5]benzothiadiazepin-11-yl)propan-1-amine?
The IUPAC name of N,N-dimethyl-3-(6-methyl-5,5-dioxobenzo[c][1,2,5]benzothiadiazepin-11-yl)propan-1-amine (CID 23604) is N,N-dimethyl-3-(6-methyl-5,5-dioxobenzo[c][1,2,5]benzothiadiazepin-11-yl)propan-1-amine.
What is the SMILES notation for N,N-dimethyl-3-(6-methyl-5,5-dioxobenzo[c][1,2,5]benzothiadiazepin-11-yl)propan-1-amine?
The canonical SMILES for N,N-dimethyl-3-(6-methyl-5,5-dioxobenzo[c][1,2,5]benzothiadiazepin-11-yl)propan-1-amine is CN(C)CCCN1c2ccccc2N(C)S(=O)(=O)c2ccccc21.
What is the InChIKey of N,N-dimethyl-3-(6-methyl-5,5-dioxobenzo[c][1,2,5]benzothiadiazepin-11-yl)propan-1-amine?
The InChIKey is NUTAJVOJTUOPHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O2S/c1-19(2)13-8-14-21-16-10-5-4-9-15(16)20(3)24(22,23)18-12-7-6-11-17(18)21/h4-7,9-12H,8,13-14H2,1-3H3.
What are the key properties of N,N-dimethyl-3-(6-methyl-5,5-dioxobenzo[c][1,2,5]benzothiadiazepin-11-yl)propan-1-amine?
N,N-dimethyl-3-(6-methyl-5,5-dioxobenzo[c][1,2,5]benzothiadiazepin-11-yl)propan-1-amine has a molecular weight of 345.47 g/mol, XLogP of 2.91, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-3-(6-methyl-5,5-dioxobenzo[c][1,2,5]benzothiadiazepin-11-yl)propan-1-amine is sourced from PubChem (CID 23604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).