3-(3-aminoprop-1-ynyl)-4-chloro-N-(2-methoxyethylsulfamoyl)aniline

C12H16ClN3O3S — CID 114816545

IUPAC3-(3-aminoprop-1-ynyl)-4-chloro-N-(2-methoxyethylsulfamoyl)aniline
SMILESCOCCNS(=O)(=O)Nc1ccc(Cl)c(C#CCN)c1
InChIInChI=1S/C12H16ClN3O3S/c1-19-8-7-15-20(17,18)16-11-4-5-12(13)10(9-11)3-2-6-14/h4-5,9,15-16H,6-8,14H2,1H3
InChIKeyQEBRMUBQTXZMNB-UHFFFAOYSA-N
MW317.80 g/mol
LogP0.54
Rot. Bonds6

About 3-(3-aminoprop-1-ynyl)-4-chloro-N-(2-methoxyethylsulfamoyl)aniline

3-(3-aminoprop-1-ynyl)-4-chloro-N-(2-methoxyethylsulfamoyl)aniline (PubChem CID 114816545) has the molecular formula C12H16ClN3O3S and a molecular weight of 317.80 g/mol. Its IUPAC name is 3-(3-aminoprop-1-ynyl)-4-chloro-N-(2-methoxyethylsulfamoyl)aniline.

Molecular Properties

Compound Name3-(3-aminoprop-1-ynyl)-4-chloro-N-(2-methoxyethylsulfamoyl)aniline
PubChem CID114816545
Molecular FormulaC12H16ClN3O3S
Molecular Weight317.80 g/mol
Exact Mass317.06
IUPAC Name3-(3-aminoprop-1-ynyl)-4-chloro-N-(2-methoxyethylsulfamoyl)aniline
SMILESCOCCNS(=O)(=O)Nc1ccc(Cl)c(C#CCN)c1
InChIInChI=1S/C12H16ClN3O3S/c1-19-8-7-15-20(17,18)16-11-4-5-12(13)10(9-11)3-2-6-14/h4-5,9,15-16H,6-8,14H2,1H3
InChIKeyQEBRMUBQTXZMNB-UHFFFAOYSA-N
XLogP0.54
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.80
LogP ≤ 50.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(3-aminoprop-1-ynyl)-4-chloro-N-(2-methoxyethylsulfamoyl)aniline 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

4-(3-aminoprop-1-ynyl)-3-fluoro-N-(2-methoxyethylsulfamoyl)aniline
CID 114816543
4-(3-aminoprop-1-ynyl)-2-ethyl-N-(2-methoxyethylsulfamoyl)aniline
CID 114816553
4-bromo-1-N-(2-methoxyethylsulfamoyl)benzene-1,3-diamine
CID 114814198
2-methoxy-4-N-(2-methoxyethylsulfamoyl)benzene-1,4-diamine
CID 114815986
3-[5-chloro-2-(2-methoxyethylsulfamoylamino)phenyl]prop-2-yn-1-ol
CID 114816474
N-[3-(3-aminoprop-1-ynyl)-4-chlorophenyl]-2-methyl-1,3-thiazole-5-sulfonamide
CID 103415602
methyl N-[[4-(3-aminoprop-1-ynyl)-3-methylphenyl]sulfamoyl]carbamate
CID 114465787
2-chloro-6-(2-methoxyethylsulfamoylamino)phenol
CID 114815567
3-(3-aminoprop-1-ynyl)-N-(2-methoxyethyl)benzenesulfonamide
CID 60844266
4-(3-aminoprop-1-ynyl)-2,6-dichloro-N-(3-methoxypropyl)benzenesulfonamide
CID 60844319
4-chloro-3-(2-methoxyethylsulfamoylamino)benzoic acid
CID 114814349
2-fluoro-4-(2-methoxyethylsulfamoylamino)benzoic acid
CID 114002122

Frequently Asked Questions

What is the IUPAC name of 3-(3-aminoprop-1-ynyl)-4-chloro-N-(2-methoxyethylsulfamoyl)aniline?
The IUPAC name of 3-(3-aminoprop-1-ynyl)-4-chloro-N-(2-methoxyethylsulfamoyl)aniline (CID 114816545) is 3-(3-aminoprop-1-ynyl)-4-chloro-N-(2-methoxyethylsulfamoyl)aniline.
What is the SMILES notation for 3-(3-aminoprop-1-ynyl)-4-chloro-N-(2-methoxyethylsulfamoyl)aniline?
The canonical SMILES for 3-(3-aminoprop-1-ynyl)-4-chloro-N-(2-methoxyethylsulfamoyl)aniline is COCCNS(=O)(=O)Nc1ccc(Cl)c(C#CCN)c1.
What is the InChIKey of 3-(3-aminoprop-1-ynyl)-4-chloro-N-(2-methoxyethylsulfamoyl)aniline?
The InChIKey is QEBRMUBQTXZMNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN3O3S/c1-19-8-7-15-20(17,18)16-11-4-5-12(13)10(9-11)3-2-6-14/h4-5,9,15-16H,6-8,14H2,1H3.
What are the key properties of 3-(3-aminoprop-1-ynyl)-4-chloro-N-(2-methoxyethylsulfamoyl)aniline?
3-(3-aminoprop-1-ynyl)-4-chloro-N-(2-methoxyethylsulfamoyl)aniline has a molecular weight of 317.80 g/mol, XLogP of 0.54, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-aminoprop-1-ynyl)-4-chloro-N-(2-methoxyethylsulfamoyl)aniline is sourced from PubChem (CID 114816545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).