4-(3-aminoprop-1-ynyl)-1-chloro-2-(diethylsulfamoylamino)benzene

C13H18ClN3O2S — CID 62907707

IUPAC4-(3-aminoprop-1-ynyl)-1-chloro-2-(diethylsulfamoylamino)benzene
SMILESCCN(CC)S(=O)(=O)Nc1cc(C#CCN)ccc1Cl
InChIInChI=1S/C13H18ClN3O2S/c1-3-17(4-2)20(18,19)16-13-10-11(6-5-9-15)7-8-12(13)14/h7-8,10,16H,3-4,9,15H2,1-2H3
InChIKeyZWTBFJJQPZCBMC-UHFFFAOYSA-N
MW315.83 g/mol
LogP1.65
Rot. Bonds5

About 4-(3-aminoprop-1-ynyl)-1-chloro-2-(diethylsulfamoylamino)benzene

4-(3-aminoprop-1-ynyl)-1-chloro-2-(diethylsulfamoylamino)benzene (PubChem CID 62907707) has the molecular formula C13H18ClN3O2S and a molecular weight of 315.83 g/mol. Its IUPAC name is 4-(3-aminoprop-1-ynyl)-1-chloro-2-(diethylsulfamoylamino)benzene.

Molecular Properties

Compound Name4-(3-aminoprop-1-ynyl)-1-chloro-2-(diethylsulfamoylamino)benzene
PubChem CID62907707
Molecular FormulaC13H18ClN3O2S
Molecular Weight315.83 g/mol
Exact Mass315.08
IUPAC Name4-(3-aminoprop-1-ynyl)-1-chloro-2-(diethylsulfamoylamino)benzene
SMILESCCN(CC)S(=O)(=O)Nc1cc(C#CCN)ccc1Cl
InChIInChI=1S/C13H18ClN3O2S/c1-3-17(4-2)20(18,19)16-13-10-11(6-5-9-15)7-8-12(13)14/h7-8,10,16H,3-4,9,15H2,1-2H3
InChIKeyZWTBFJJQPZCBMC-UHFFFAOYSA-N
XLogP1.65
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.83
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-(3-aminoprop-1-ynyl)-1-chloro-2-(diethylsulfamoylamino)benzene 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-(3-aminoprop-1-ynyl)-1-chloro-2-(diethylsulfamoylamino)benzene?
The IUPAC name of 4-(3-aminoprop-1-ynyl)-1-chloro-2-(diethylsulfamoylamino)benzene (CID 62907707) is 4-(3-aminoprop-1-ynyl)-1-chloro-2-(diethylsulfamoylamino)benzene.
What is the SMILES notation for 4-(3-aminoprop-1-ynyl)-1-chloro-2-(diethylsulfamoylamino)benzene?
The canonical SMILES for 4-(3-aminoprop-1-ynyl)-1-chloro-2-(diethylsulfamoylamino)benzene is CCN(CC)S(=O)(=O)Nc1cc(C#CCN)ccc1Cl.
What is the InChIKey of 4-(3-aminoprop-1-ynyl)-1-chloro-2-(diethylsulfamoylamino)benzene?
The InChIKey is ZWTBFJJQPZCBMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN3O2S/c1-3-17(4-2)20(18,19)16-13-10-11(6-5-9-15)7-8-12(13)14/h7-8,10,16H,3-4,9,15H2,1-2H3.
What are the key properties of 4-(3-aminoprop-1-ynyl)-1-chloro-2-(diethylsulfamoylamino)benzene?
4-(3-aminoprop-1-ynyl)-1-chloro-2-(diethylsulfamoylamino)benzene has a molecular weight of 315.83 g/mol, XLogP of 1.65, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-aminoprop-1-ynyl)-1-chloro-2-(diethylsulfamoylamino)benzene is sourced from PubChem (CID 62907707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).