N-(3-amino-3-oxopropyl)-2-chloro-5,5-dioxo-N-phenyl-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide

C22H23ClN4O4S — CID 25333637

IUPACN-(3-amino-3-oxopropyl)-2-chloro-5,5-dioxo-N-phenyl-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide
SMILESNC(=O)CCN(C(=O)c1cc2c(cc1Cl)N1CCCCCC1=NS2(=O)=O)c1ccccc1
InChIInChI=1S/C22H23ClN4O4S/c23-17-14-18-19(32(30,31)25-21-9-5-2-6-11-27(18)21)13-16(17)22(29)26(12-10-20(24)28)15-7-3-1-4-8-15/h1,3-4,7-8,13-14H,2,5-6,9-12H2,(H2,24,28)
InChIKeyGCHNIFLEDQHJHK-UHFFFAOYSA-N
MW474.97 g/mol
LogP3.34
Rot. Bonds5

About N-(3-amino-3-oxopropyl)-2-chloro-5,5-dioxo-N-phenyl-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide

N-(3-amino-3-oxopropyl)-2-chloro-5,5-dioxo-N-phenyl-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide (PubChem CID 25333637) has the molecular formula C22H23ClN4O4S and a molecular weight of 474.97 g/mol. Its IUPAC name is N-(3-amino-3-oxopropyl)-2-chloro-5,5-dioxo-N-phenyl-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide.

Molecular Properties

Compound NameN-(3-amino-3-oxopropyl)-2-chloro-5,5-dioxo-N-phenyl-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide
PubChem CID25333637
Molecular FormulaC22H23ClN4O4S
Molecular Weight474.97 g/mol
Exact Mass474.11
IUPAC NameN-(3-amino-3-oxopropyl)-2-chloro-5,5-dioxo-N-phenyl-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide
SMILESNC(=O)CCN(C(=O)c1cc2c(cc1Cl)N1CCCCCC1=NS2(=O)=O)c1ccccc1
InChIInChI=1S/C22H23ClN4O4S/c23-17-14-18-19(32(30,31)25-21-9-5-2-6-11-27(18)21)13-16(17)22(29)26(12-10-20(24)28)15-7-3-1-4-8-15/h1,3-4,7-8,13-14H,2,5-6,9-12H2,(H2,24,28)
InChIKeyGCHNIFLEDQHJHK-UHFFFAOYSA-N
XLogP3.34
TPSA113.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.97
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-(3-amino-3-oxopropyl)-2-chloro-5,5-dioxo-N-phenyl-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(3-amino-3-oxopropyl)-2-chloro-5,5-dioxo-N-phenyl-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide?
The IUPAC name of N-(3-amino-3-oxopropyl)-2-chloro-5,5-dioxo-N-phenyl-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide (CID 25333637) is N-(3-amino-3-oxopropyl)-2-chloro-5,5-dioxo-N-phenyl-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide.
What is the SMILES notation for N-(3-amino-3-oxopropyl)-2-chloro-5,5-dioxo-N-phenyl-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide?
The canonical SMILES for N-(3-amino-3-oxopropyl)-2-chloro-5,5-dioxo-N-phenyl-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide is NC(=O)CCN(C(=O)c1cc2c(cc1Cl)N1CCCCCC1=NS2(=O)=O)c1ccccc1.
What is the InChIKey of N-(3-amino-3-oxopropyl)-2-chloro-5,5-dioxo-N-phenyl-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide?
The InChIKey is GCHNIFLEDQHJHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN4O4S/c23-17-14-18-19(32(30,31)25-21-9-5-2-6-11-27(18)21)13-16(17)22(29)26(12-10-20(24)28)15-7-3-1-4-8-15/h1,3-4,7-8,13-14H,2,5-6,9-12H2,(H2,24,28).
What are the key properties of N-(3-amino-3-oxopropyl)-2-chloro-5,5-dioxo-N-phenyl-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide?
N-(3-amino-3-oxopropyl)-2-chloro-5,5-dioxo-N-phenyl-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide has a molecular weight of 474.97 g/mol, XLogP of 3.34, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-3-oxopropyl)-2-chloro-5,5-dioxo-N-phenyl-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide is sourced from PubChem (CID 25333637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).