4-amino-N-[1-(azepan-1-yl)-4-(2-cyanopyrrol-1-yl)-1-oxobutan-2-yl]-3,5-dichlorobenzenesulfonamide

C21H25Cl2N5O3S — CID 58509048

IUPAC4-amino-N-[1-(azepan-1-yl)-4-(2-cyanopyrrol-1-yl)-1-oxobutan-2-yl]-3,5-dichlorobenzenesulfonamide
SMILESN#Cc1cccn1CCC(NS(=O)(=O)c1cc(Cl)c(N)c(Cl)c1)C(=O)N1CCCCCC1
InChIInChI=1S/C21H25Cl2N5O3S/c22-17-12-16(13-18(23)20(17)25)32(30,31)26-19(7-11-27-10-5-6-15(27)14-24)21(29)28-8-3-1-2-4-9-28/h5-6,10,12-13,19,26H,1-4,7-9,11,25H2
InChIKeyZRDSCFJNFRJWKL-UHFFFAOYSA-N
MW498.44 g/mol
LogP3.39
Rot. Bonds7

About 4-amino-N-[1-(azepan-1-yl)-4-(2-cyanopyrrol-1-yl)-1-oxobutan-2-yl]-3,5-dichlorobenzenesulfonamide

4-amino-N-[1-(azepan-1-yl)-4-(2-cyanopyrrol-1-yl)-1-oxobutan-2-yl]-3,5-dichlorobenzenesulfonamide (PubChem CID 58509048) has the molecular formula C21H25Cl2N5O3S and a molecular weight of 498.44 g/mol. Its IUPAC name is 4-amino-N-[1-(azepan-1-yl)-4-(2-cyanopyrrol-1-yl)-1-oxobutan-2-yl]-3,5-dichlorobenzenesulfonamide.

Molecular Properties

Compound Name4-amino-N-[1-(azepan-1-yl)-4-(2-cyanopyrrol-1-yl)-1-oxobutan-2-yl]-3,5-dichlorobenzenesulfonamide
PubChem CID58509048
Molecular FormulaC21H25Cl2N5O3S
Molecular Weight498.44 g/mol
Exact Mass497.11
IUPAC Name4-amino-N-[1-(azepan-1-yl)-4-(2-cyanopyrrol-1-yl)-1-oxobutan-2-yl]-3,5-dichlorobenzenesulfonamide
SMILESN#Cc1cccn1CCC(NS(=O)(=O)c1cc(Cl)c(N)c(Cl)c1)C(=O)N1CCCCCC1
InChIInChI=1S/C21H25Cl2N5O3S/c22-17-12-16(13-18(23)20(17)25)32(30,31)26-19(7-11-27-10-5-6-15(27)14-24)21(29)28-8-3-1-2-4-9-28/h5-6,10,12-13,19,26H,1-4,7-9,11,25H2
InChIKeyZRDSCFJNFRJWKL-UHFFFAOYSA-N
XLogP3.39
TPSA121.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.44
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-amino-N-[1-(azepan-1-yl)-4-(2-cyanopyrrol-1-yl)-1-oxobutan-2-yl]-3,5-dichlorobenzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[1-(azepan-1-yl)-4-(2-cyanopyrrol-1-yl)-1-oxobutan-2-yl]-3,5-dichlorobenzenesulfonamide?
The IUPAC name of 4-amino-N-[1-(azepan-1-yl)-4-(2-cyanopyrrol-1-yl)-1-oxobutan-2-yl]-3,5-dichlorobenzenesulfonamide (CID 58509048) is 4-amino-N-[1-(azepan-1-yl)-4-(2-cyanopyrrol-1-yl)-1-oxobutan-2-yl]-3,5-dichlorobenzenesulfonamide.
What is the SMILES notation for 4-amino-N-[1-(azepan-1-yl)-4-(2-cyanopyrrol-1-yl)-1-oxobutan-2-yl]-3,5-dichlorobenzenesulfonamide?
The canonical SMILES for 4-amino-N-[1-(azepan-1-yl)-4-(2-cyanopyrrol-1-yl)-1-oxobutan-2-yl]-3,5-dichlorobenzenesulfonamide is N#Cc1cccn1CCC(NS(=O)(=O)c1cc(Cl)c(N)c(Cl)c1)C(=O)N1CCCCCC1.
What is the InChIKey of 4-amino-N-[1-(azepan-1-yl)-4-(2-cyanopyrrol-1-yl)-1-oxobutan-2-yl]-3,5-dichlorobenzenesulfonamide?
The InChIKey is ZRDSCFJNFRJWKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25Cl2N5O3S/c22-17-12-16(13-18(23)20(17)25)32(30,31)26-19(7-11-27-10-5-6-15(27)14-24)21(29)28-8-3-1-2-4-9-28/h5-6,10,12-13,19,26H,1-4,7-9,11,25H2.
What are the key properties of 4-amino-N-[1-(azepan-1-yl)-4-(2-cyanopyrrol-1-yl)-1-oxobutan-2-yl]-3,5-dichlorobenzenesulfonamide?
4-amino-N-[1-(azepan-1-yl)-4-(2-cyanopyrrol-1-yl)-1-oxobutan-2-yl]-3,5-dichlorobenzenesulfonamide has a molecular weight of 498.44 g/mol, XLogP of 3.39, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[1-(azepan-1-yl)-4-(2-cyanopyrrol-1-yl)-1-oxobutan-2-yl]-3,5-dichlorobenzenesulfonamide is sourced from PubChem (CID 58509048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).