2-amino-6-chloro-8-[2-(2-methylsulfonylethyl)-1-oxophthalazin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide

C28H32ClN5O4S — CID 138464141

IUPAC2-amino-6-chloro-8-[2-(2-methylsulfonylethyl)-1-oxophthalazin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide
SMILESCCCN(CCC)C(=O)C1=Cc2c(Cl)cc(-c3ccc4c(=O)n(CCS(C)(=O)=O)ncc4c3)cc2N=C(N)C1
InChIInChI=1S/C28H32ClN5O4S/c1-4-8-33(9-5-2)27(35)20-13-23-24(29)14-19(15-25(23)32-26(30)16-20)18-6-7-22-21(12-18)17-31-34(28(22)36)10-11-39(3,37)38/h6-7,12-15,17H,4-5,8-11,16H2,1-3H3,(H2,30,32)
InChIKeyRTXRVQAPFHQUDR-UHFFFAOYSA-N
MW570.12 g/mol
LogP4.19
Rot. Bonds9

About 2-amino-6-chloro-8-[2-(2-methylsulfonylethyl)-1-oxophthalazin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide

2-amino-6-chloro-8-[2-(2-methylsulfonylethyl)-1-oxophthalazin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide (PubChem CID 138464141) has the molecular formula C28H32ClN5O4S and a molecular weight of 570.12 g/mol. Its IUPAC name is 2-amino-6-chloro-8-[2-(2-methylsulfonylethyl)-1-oxophthalazin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide.

Molecular Properties

Compound Name2-amino-6-chloro-8-[2-(2-methylsulfonylethyl)-1-oxophthalazin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide
PubChem CID138464141
Molecular FormulaC28H32ClN5O4S
Molecular Weight570.12 g/mol
Exact Mass569.19
IUPAC Name2-amino-6-chloro-8-[2-(2-methylsulfonylethyl)-1-oxophthalazin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide
SMILESCCCN(CCC)C(=O)C1=Cc2c(Cl)cc(-c3ccc4c(=O)n(CCS(C)(=O)=O)ncc4c3)cc2N=C(N)C1
InChIInChI=1S/C28H32ClN5O4S/c1-4-8-33(9-5-2)27(35)20-13-23-24(29)14-19(15-25(23)32-26(30)16-20)18-6-7-22-21(12-18)17-31-34(28(22)36)10-11-39(3,37)38/h6-7,12-15,17H,4-5,8-11,16H2,1-3H3,(H2,30,32)
InChIKeyRTXRVQAPFHQUDR-UHFFFAOYSA-N
XLogP4.19
TPSA127.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.12
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-amino-6-chloro-8-[2-(2-methylsulfonylethyl)-1-oxophthalazin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide 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

CID 138656385
CID 138656385
CID 138656472
CID 138656472
CID 141672439
CID 141672439
CID 166971381
CID 166971381
CID 138463851
CID 138463851
CID 138463961
CID 138463961
CID 138463970
CID 138463970
CID 138463988
CID 138463988
CID 138463997
CID 138463997
CID 138464000
CID 138464000
CID 138464072
CID 138464072
CID 138464096
CID 138464096

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-chloro-8-[2-(2-methylsulfonylethyl)-1-oxophthalazin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide?
The IUPAC name of 2-amino-6-chloro-8-[2-(2-methylsulfonylethyl)-1-oxophthalazin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide (CID 138464141) is 2-amino-6-chloro-8-[2-(2-methylsulfonylethyl)-1-oxophthalazin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide.
What is the SMILES notation for 2-amino-6-chloro-8-[2-(2-methylsulfonylethyl)-1-oxophthalazin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide?
The canonical SMILES for 2-amino-6-chloro-8-[2-(2-methylsulfonylethyl)-1-oxophthalazin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide is CCCN(CCC)C(=O)C1=Cc2c(Cl)cc(-c3ccc4c(=O)n(CCS(C)(=O)=O)ncc4c3)cc2N=C(N)C1.
What is the InChIKey of 2-amino-6-chloro-8-[2-(2-methylsulfonylethyl)-1-oxophthalazin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide?
The InChIKey is RTXRVQAPFHQUDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32ClN5O4S/c1-4-8-33(9-5-2)27(35)20-13-23-24(29)14-19(15-25(23)32-26(30)16-20)18-6-7-22-21(12-18)17-31-34(28(22)36)10-11-39(3,37)38/h6-7,12-15,17H,4-5,8-11,16H2,1-3H3,(H2,30,32).
What are the key properties of 2-amino-6-chloro-8-[2-(2-methylsulfonylethyl)-1-oxophthalazin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide?
2-amino-6-chloro-8-[2-(2-methylsulfonylethyl)-1-oxophthalazin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide has a molecular weight of 570.12 g/mol, XLogP of 4.19, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-chloro-8-[2-(2-methylsulfonylethyl)-1-oxophthalazin-6-yl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide is sourced from PubChem (CID 138464141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).