2-(3-aminoprop-1-ynyl)-5-methyl-N-(propan-2-ylsulfamoyl)aniline

C13H19N3O2S — CID 114812232

IUPAC2-(3-aminoprop-1-ynyl)-5-methyl-N-(propan-2-ylsulfamoyl)aniline
SMILESCc1ccc(C#CCN)c(NS(=O)(=O)NC(C)C)c1
InChIInChI=1S/C13H19N3O2S/c1-10(2)15-19(17,18)16-13-9-11(3)6-7-12(13)5-4-8-14/h6-7,9-10,15-16H,8,14H2,1-3H3
InChIKeyFSIBJBTXEGJQBC-UHFFFAOYSA-N
MW281.38 g/mol
LogP0.96
Rot. Bonds4

About 2-(3-aminoprop-1-ynyl)-5-methyl-N-(propan-2-ylsulfamoyl)aniline

2-(3-aminoprop-1-ynyl)-5-methyl-N-(propan-2-ylsulfamoyl)aniline (PubChem CID 114812232) has the molecular formula C13H19N3O2S and a molecular weight of 281.38 g/mol. Its IUPAC name is 2-(3-aminoprop-1-ynyl)-5-methyl-N-(propan-2-ylsulfamoyl)aniline.

Molecular Properties

Compound Name2-(3-aminoprop-1-ynyl)-5-methyl-N-(propan-2-ylsulfamoyl)aniline
PubChem CID114812232
Molecular FormulaC13H19N3O2S
Molecular Weight281.38 g/mol
Exact Mass281.12
IUPAC Name2-(3-aminoprop-1-ynyl)-5-methyl-N-(propan-2-ylsulfamoyl)aniline
SMILESCc1ccc(C#CCN)c(NS(=O)(=O)NC(C)C)c1
InChIInChI=1S/C13H19N3O2S/c1-10(2)15-19(17,18)16-13-9-11(3)6-7-12(13)5-4-8-14/h6-7,9-10,15-16H,8,14H2,1-3H3
InChIKeyFSIBJBTXEGJQBC-UHFFFAOYSA-N
XLogP0.96
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 50.96
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

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CID 25044572
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N-[2-(aminomethyl)phenyl]Methanesulfonamide
CID 16772234
N-(2,5-dimethylphenyl)methanesulfonamide
CID 266576
N-[3-(Aminomethyl)phenyl]methanesulfonamide
CID 10495443
N-(3-(aminomethyl)phenyl)methanesulfonamide hydrochloride
CID 17556792
5-Ethynyl-2-methylaniline
CID 18925060
N-[2-(aminomethyl)phenyl]methanesulfonamide hydrochloride
CID 42937262
N-[3-(aminomethyl)phenyl]aminosulfonamide
CID 24704262
Dimethyl[(2-methylphenyl)sulfamoyl]amine
CID 670171
Dimethyl[(3-methylphenyl)sulfamoyl]amine
CID 2332542
N-(2-ethynylphenyl)methanesulfonamide
CID 11735718

Frequently Asked Questions

What is the IUPAC name of 2-(3-aminoprop-1-ynyl)-5-methyl-N-(propan-2-ylsulfamoyl)aniline?
The IUPAC name of 2-(3-aminoprop-1-ynyl)-5-methyl-N-(propan-2-ylsulfamoyl)aniline (CID 114812232) is 2-(3-aminoprop-1-ynyl)-5-methyl-N-(propan-2-ylsulfamoyl)aniline.
What is the SMILES notation for 2-(3-aminoprop-1-ynyl)-5-methyl-N-(propan-2-ylsulfamoyl)aniline?
The canonical SMILES for 2-(3-aminoprop-1-ynyl)-5-methyl-N-(propan-2-ylsulfamoyl)aniline is Cc1ccc(C#CCN)c(NS(=O)(=O)NC(C)C)c1.
What is the InChIKey of 2-(3-aminoprop-1-ynyl)-5-methyl-N-(propan-2-ylsulfamoyl)aniline?
The InChIKey is FSIBJBTXEGJQBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2S/c1-10(2)15-19(17,18)16-13-9-11(3)6-7-12(13)5-4-8-14/h6-7,9-10,15-16H,8,14H2,1-3H3.
What are the key properties of 2-(3-aminoprop-1-ynyl)-5-methyl-N-(propan-2-ylsulfamoyl)aniline?
2-(3-aminoprop-1-ynyl)-5-methyl-N-(propan-2-ylsulfamoyl)aniline has a molecular weight of 281.38 g/mol, XLogP of 0.96, 4 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-methyl-N-(propan-2-ylsulfamoyl)aniline is sourced from PubChem (CID 114812232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).