1-(3-aminoprop-1-ynyl)-4-chloro-2-[[methyl(propan-2-yl)sulfamoyl]amino]benzene

C13H18ClN3O2S — CID 81280281

IUPAC1-(3-aminoprop-1-ynyl)-4-chloro-2-[[methyl(propan-2-yl)sulfamoyl]amino]benzene
SMILESCC(C)N(C)S(=O)(=O)Nc1cc(Cl)ccc1C#CCN
InChIInChI=1S/C13H18ClN3O2S/c1-10(2)17(3)20(18,19)16-13-9-12(14)7-6-11(13)5-4-8-15/h6-7,9-10,16H,8,15H2,1-3H3
InChIKeyOXTAPGNBTGAVQB-UHFFFAOYSA-N
MW315.83 g/mol
LogP1.65
Rot. Bonds4

About 1-(3-aminoprop-1-ynyl)-4-chloro-2-[[methyl(propan-2-yl)sulfamoyl]amino]benzene

1-(3-aminoprop-1-ynyl)-4-chloro-2-[[methyl(propan-2-yl)sulfamoyl]amino]benzene (PubChem CID 81280281) has the molecular formula C13H18ClN3O2S and a molecular weight of 315.83 g/mol. Its IUPAC name is 1-(3-aminoprop-1-ynyl)-4-chloro-2-[[methyl(propan-2-yl)sulfamoyl]amino]benzene.

Molecular Properties

Compound Name1-(3-aminoprop-1-ynyl)-4-chloro-2-[[methyl(propan-2-yl)sulfamoyl]amino]benzene
PubChem CID81280281
Molecular FormulaC13H18ClN3O2S
Molecular Weight315.83 g/mol
Exact Mass315.08
IUPAC Name1-(3-aminoprop-1-ynyl)-4-chloro-2-[[methyl(propan-2-yl)sulfamoyl]amino]benzene
SMILESCC(C)N(C)S(=O)(=O)Nc1cc(Cl)ccc1C#CCN
InChIInChI=1S/C13H18ClN3O2S/c1-10(2)17(3)20(18,19)16-13-9-12(14)7-6-11(13)5-4-8-15/h6-7,9-10,16H,8,15H2,1-3H3
InChIKeyOXTAPGNBTGAVQB-UHFFFAOYSA-N
XLogP1.65
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
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'}

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Related Compounds

2-(3-aminoprop-1-ynyl)-5-chloro-N-(propylsulfamoyl)aniline
CID 114812221
4-(3-aminoprop-1-ynyl)-1-methyl-2-[[methyl(propan-2-yl)sulfamoyl]amino]benzene
CID 61454068
4-chloro-2-hydroxy-1-[[methyl(propan-2-yl)sulfamoyl]amino]benzene
CID 81433365
3-[4-chloro-2-(propan-2-ylsulfamoylamino)phenyl]prop-2-yn-1-ol
CID 114811993
N-[2-(3-aminoprop-1-ynyl)-5-chlorophenyl]-2-cyclopropylpropanamide
CID 83147833
2-(3-aminoprop-1-ynyl)-5-methyl-N-(propan-2-ylsulfamoyl)aniline
CID 114812232
N-[2-(3-aminoprop-1-ynyl)-4-chlorophenyl]-2-propan-2-yloxyethanesulfonamide
CID 81280127
4-chloro-1-(4-hydroxybut-1-ynyl)-2-(sulfamoylamino)benzene
CID 114959515
N-[2-(3-aminoprop-1-ynyl)-5-chlorophenyl]-2-methylsulfanylacetamide
CID 81270273
N-[2-(3-aminoprop-1-ynyl)-4-chlorophenyl]-2-methylsulfonylethanesulfonamide
CID 81280121
N-[5-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-1-methylsulfonylmethanesulfonamide
CID 82843377
N-[2-(3-aminoprop-1-ynyl)-5-methylphenyl]-3-methylbutane-1-sulfonamide
CID 82766363

Frequently Asked Questions

What is the IUPAC name of 1-(3-aminoprop-1-ynyl)-4-chloro-2-[[methyl(propan-2-yl)sulfamoyl]amino]benzene?
The IUPAC name of 1-(3-aminoprop-1-ynyl)-4-chloro-2-[[methyl(propan-2-yl)sulfamoyl]amino]benzene (CID 81280281) is 1-(3-aminoprop-1-ynyl)-4-chloro-2-[[methyl(propan-2-yl)sulfamoyl]amino]benzene.
What is the SMILES notation for 1-(3-aminoprop-1-ynyl)-4-chloro-2-[[methyl(propan-2-yl)sulfamoyl]amino]benzene?
The canonical SMILES for 1-(3-aminoprop-1-ynyl)-4-chloro-2-[[methyl(propan-2-yl)sulfamoyl]amino]benzene is CC(C)N(C)S(=O)(=O)Nc1cc(Cl)ccc1C#CCN.
What is the InChIKey of 1-(3-aminoprop-1-ynyl)-4-chloro-2-[[methyl(propan-2-yl)sulfamoyl]amino]benzene?
The InChIKey is OXTAPGNBTGAVQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN3O2S/c1-10(2)17(3)20(18,19)16-13-9-12(14)7-6-11(13)5-4-8-15/h6-7,9-10,16H,8,15H2,1-3H3.
What are the key properties of 1-(3-aminoprop-1-ynyl)-4-chloro-2-[[methyl(propan-2-yl)sulfamoyl]amino]benzene?
1-(3-aminoprop-1-ynyl)-4-chloro-2-[[methyl(propan-2-yl)sulfamoyl]amino]benzene has a molecular weight of 315.83 g/mol, XLogP of 1.65, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-aminoprop-1-ynyl)-4-chloro-2-[[methyl(propan-2-yl)sulfamoyl]amino]benzene is sourced from PubChem (CID 81280281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).