2-(3-aminoprop-1-ynyl)-5-chloro-N-(propylsulfamoyl)aniline

C12H16ClN3O2S — CID 114812221

IUPAC2-(3-aminoprop-1-ynyl)-5-chloro-N-(propylsulfamoyl)aniline
SMILESCCCNS(=O)(=O)Nc1cc(Cl)ccc1C#CCN
InChIInChI=1S/C12H16ClN3O2S/c1-2-8-15-19(17,18)16-12-9-11(13)6-5-10(12)4-3-7-14/h5-6,9,15-16H,2,7-8,14H2,1H3
InChIKeyWPVDCZBPIDCQKJ-UHFFFAOYSA-N
MW301.80 g/mol
LogP1.31
Rot. Bonds5

About 2-(3-aminoprop-1-ynyl)-5-chloro-N-(propylsulfamoyl)aniline

2-(3-aminoprop-1-ynyl)-5-chloro-N-(propylsulfamoyl)aniline (PubChem CID 114812221) has the molecular formula C12H16ClN3O2S and a molecular weight of 301.80 g/mol. Its IUPAC name is 2-(3-aminoprop-1-ynyl)-5-chloro-N-(propylsulfamoyl)aniline.

Molecular Properties

Compound Name2-(3-aminoprop-1-ynyl)-5-chloro-N-(propylsulfamoyl)aniline
PubChem CID114812221
Molecular FormulaC12H16ClN3O2S
Molecular Weight301.80 g/mol
Exact Mass301.07
IUPAC Name2-(3-aminoprop-1-ynyl)-5-chloro-N-(propylsulfamoyl)aniline
SMILESCCCNS(=O)(=O)Nc1cc(Cl)ccc1C#CCN
InChIInChI=1S/C12H16ClN3O2S/c1-2-8-15-19(17,18)16-12-9-11(13)6-5-10(12)4-3-7-14/h5-6,9,15-16H,2,7-8,14H2,1H3
InChIKeyWPVDCZBPIDCQKJ-UHFFFAOYSA-N
XLogP1.31
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.80
LogP ≤ 51.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(3-aminoprop-1-ynyl)-4-chloro-2-[[methyl(propan-2-yl)sulfamoyl]amino]benzene
CID 81280281
2-bromo-5-chloro-N-(propylsulfamoyl)aniline
CID 114808923
2-(3-aminoprop-1-ynyl)-N-(ethylsulfamoyl)aniline
CID 114812037
3-[4-chloro-2-(propan-2-ylsulfamoylamino)phenyl]prop-2-yn-1-ol
CID 114811993
N-[2-(3-aminoprop-1-ynyl)-5-methylphenyl]propane-1-sulfonamide
CID 82766679
2-(3-aminoprop-1-ynyl)-5-methyl-N-(propan-2-ylsulfamoyl)aniline
CID 114812232
4-chloro-1-(4-hydroxybut-1-ynyl)-2-(sulfamoylamino)benzene
CID 114959515
3-[5-chloro-2-(2-methoxyethylsulfamoylamino)phenyl]prop-2-yn-1-ol
CID 114816474
N-[2-(3-aminoprop-1-ynyl)-5-chlorophenyl]-2-methylsulfanylacetamide
CID 81270273
N-[2-(3-aminoprop-1-ynyl)-4-chlorophenyl]-2-methylsulfonylethanesulfonamide
CID 81280121
4-(3-aminoprop-1-ynyl)-3-fluoro-N-(2-methoxyethylsulfamoyl)aniline
CID 114816543
3-(3-aminoprop-1-ynyl)-4-chloro-N-(2-methoxyethylsulfamoyl)aniline
CID 114816545

Frequently Asked Questions

What is the IUPAC name of 2-(3-aminoprop-1-ynyl)-5-chloro-N-(propylsulfamoyl)aniline?
The IUPAC name of 2-(3-aminoprop-1-ynyl)-5-chloro-N-(propylsulfamoyl)aniline (CID 114812221) is 2-(3-aminoprop-1-ynyl)-5-chloro-N-(propylsulfamoyl)aniline.
What is the SMILES notation for 2-(3-aminoprop-1-ynyl)-5-chloro-N-(propylsulfamoyl)aniline?
The canonical SMILES for 2-(3-aminoprop-1-ynyl)-5-chloro-N-(propylsulfamoyl)aniline is CCCNS(=O)(=O)Nc1cc(Cl)ccc1C#CCN.
What is the InChIKey of 2-(3-aminoprop-1-ynyl)-5-chloro-N-(propylsulfamoyl)aniline?
The InChIKey is WPVDCZBPIDCQKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN3O2S/c1-2-8-15-19(17,18)16-12-9-11(13)6-5-10(12)4-3-7-14/h5-6,9,15-16H,2,7-8,14H2,1H3.
What are the key properties of 2-(3-aminoprop-1-ynyl)-5-chloro-N-(propylsulfamoyl)aniline?
2-(3-aminoprop-1-ynyl)-5-chloro-N-(propylsulfamoyl)aniline has a molecular weight of 301.80 g/mol, XLogP of 1.31, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-aminoprop-1-ynyl)-5-chloro-N-(propylsulfamoyl)aniline is sourced from PubChem (CID 114812221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).