2-[3-[benzyl(butyl)amino]propyl]-1,1-dioxo-3H-1λ6,2-benzothiazin-4-one;hydrochloride

C22H29ClN2O3S — CID 19074392

IUPAC2-[3-[benzyl(butyl)amino]propyl]-1,1-dioxo-3H-1λ6,2-benzothiazin-4-one;hydrochloride
SMILESCCCCN(CCCN1CC(=O)c2ccccc2S1(=O)=O)Cc1ccccc1.Cl
InChIInChI=1S/C22H28N2O3S.ClH/c1-2-3-14-23(17-19-10-5-4-6-11-19)15-9-16-24-18-21(25)20-12-7-8-13-22(20)28(24,26)27;/h4-8,10-13H,2-3,9,14-18H2,1H3;1H
InChIKeyORPHJDRNUCPBGV-UHFFFAOYSA-N
MW437.01 g/mol
LogP3.99
Rot. Bonds9

About 2-[3-[benzyl(butyl)amino]propyl]-1,1-dioxo-3H-1λ6,2-benzothiazin-4-one;hydrochloride

2-[3-[benzyl(butyl)amino]propyl]-1,1-dioxo-3H-1λ6,2-benzothiazin-4-one;hydrochloride (PubChem CID 19074392) has the molecular formula C22H29ClN2O3S and a molecular weight of 437.01 g/mol. Its IUPAC name is 2-[3-[benzyl(butyl)amino]propyl]-1,1-dioxo-3H-1λ6,2-benzothiazin-4-one;hydrochloride.

Molecular Properties

Compound Name2-[3-[benzyl(butyl)amino]propyl]-1,1-dioxo-3H-1λ6,2-benzothiazin-4-one;hydrochloride
PubChem CID19074392
Molecular FormulaC22H29ClN2O3S
Molecular Weight437.01 g/mol
Exact Mass436.16
IUPAC Name2-[3-[benzyl(butyl)amino]propyl]-1,1-dioxo-3H-1λ6,2-benzothiazin-4-one;hydrochloride
SMILESCCCCN(CCCN1CC(=O)c2ccccc2S1(=O)=O)Cc1ccccc1.Cl
InChIInChI=1S/C22H28N2O3S.ClH/c1-2-3-14-23(17-19-10-5-4-6-11-19)15-9-16-24-18-21(25)20-12-7-8-13-22(20)28(24,26)27;/h4-8,10-13H,2-3,9,14-18H2,1H3;1H
InChIKeyORPHJDRNUCPBGV-UHFFFAOYSA-N
XLogP3.99
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.01
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[3-[benzyl(butyl)amino]propyl]-1,1-dioxo-3H-1λ6,2-benzothiazin-4-one;hydrochloride 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

2-butyl-1,1-dioxo-3H-1λ6,2-benzothiazin-4-one
CID 23612074
2-(3-chloropropyl)-1,1-dioxo-3H-1λ6,2-benzothiazin-4-one;ethene
CID 19074389
N-benzyl-N-propylbutan-1-amine;ethane
CID 143530424
2-[2-[benzyl(hexyl)amino]ethyl]isoindole-1,3-dione
CID 22067483
2-(3-morpholin-4-ylpropyl)-1,1-dioxo-3H-1λ6,2-benzothiazin-4-one
CID 19074376
N,N-dibenzylnonan-1-amine;hydrochloride
CID 173190892
N-benzyl-N-propylhexan-1-amine
CID 123983090
N,N-dibenzyldodecan-1-amine
CID 11508874
2-[benzyl(nonyl)amino]ethanol
CID 63469962
N-benzyl-N-butyl-3-methylbutan-1-amine
CID 21355603
N-benzyl-N-(2-bromoethyl)pentan-1-amine
CID 80679687
N,N-dibenzyl-1-phenylmethanamine;hexane
CID 174855522

Frequently Asked Questions

What is the IUPAC name of 2-[3-[benzyl(butyl)amino]propyl]-1,1-dioxo-3H-1λ6,2-benzothiazin-4-one;hydrochloride?
The IUPAC name of 2-[3-[benzyl(butyl)amino]propyl]-1,1-dioxo-3H-1λ6,2-benzothiazin-4-one;hydrochloride (CID 19074392) is 2-[3-[benzyl(butyl)amino]propyl]-1,1-dioxo-3H-1λ6,2-benzothiazin-4-one;hydrochloride.
What is the SMILES notation for 2-[3-[benzyl(butyl)amino]propyl]-1,1-dioxo-3H-1λ6,2-benzothiazin-4-one;hydrochloride?
The canonical SMILES for 2-[3-[benzyl(butyl)amino]propyl]-1,1-dioxo-3H-1λ6,2-benzothiazin-4-one;hydrochloride is CCCCN(CCCN1CC(=O)c2ccccc2S1(=O)=O)Cc1ccccc1.Cl.
What is the InChIKey of 2-[3-[benzyl(butyl)amino]propyl]-1,1-dioxo-3H-1λ6,2-benzothiazin-4-one;hydrochloride?
The InChIKey is ORPHJDRNUCPBGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O3S.ClH/c1-2-3-14-23(17-19-10-5-4-6-11-19)15-9-16-24-18-21(25)20-12-7-8-13-22(20)28(24,26)27;/h4-8,10-13H,2-3,9,14-18H2,1H3;1H.
What are the key properties of 2-[3-[benzyl(butyl)amino]propyl]-1,1-dioxo-3H-1λ6,2-benzothiazin-4-one;hydrochloride?
2-[3-[benzyl(butyl)amino]propyl]-1,1-dioxo-3H-1λ6,2-benzothiazin-4-one;hydrochloride has a molecular weight of 437.01 g/mol, XLogP of 3.99, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[benzyl(butyl)amino]propyl]-1,1-dioxo-3H-1λ6,2-benzothiazin-4-one;hydrochloride is sourced from PubChem (CID 19074392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).