4-(3-aminoprop-1-ynyl)-2-methyl-N-(2-methylpropylsulfamoyl)aniline

C14H21N3O2S — CID 114816502

IUPAC4-(3-aminoprop-1-ynyl)-2-methyl-N-(2-methylpropylsulfamoyl)aniline
SMILESCc1cc(C#CCN)ccc1NS(=O)(=O)NCC(C)C
InChIInChI=1S/C14H21N3O2S/c1-11(2)10-16-20(18,19)17-14-7-6-13(5-4-8-15)9-12(14)3/h6-7,9,11,16-17H,8,10,15H2,1-3H3
InChIKeyZCGWMUVULMZIOA-UHFFFAOYSA-N
MW295.41 g/mol
LogP1.21
Rot. Bonds5

About 4-(3-aminoprop-1-ynyl)-2-methyl-N-(2-methylpropylsulfamoyl)aniline

4-(3-aminoprop-1-ynyl)-2-methyl-N-(2-methylpropylsulfamoyl)aniline (PubChem CID 114816502) has the molecular formula C14H21N3O2S and a molecular weight of 295.41 g/mol. Its IUPAC name is 4-(3-aminoprop-1-ynyl)-2-methyl-N-(2-methylpropylsulfamoyl)aniline.

Molecular Properties

Compound Name4-(3-aminoprop-1-ynyl)-2-methyl-N-(2-methylpropylsulfamoyl)aniline
PubChem CID114816502
Molecular FormulaC14H21N3O2S
Molecular Weight295.41 g/mol
Exact Mass295.14
IUPAC Name4-(3-aminoprop-1-ynyl)-2-methyl-N-(2-methylpropylsulfamoyl)aniline
SMILESCc1cc(C#CCN)ccc1NS(=O)(=O)NCC(C)C
InChIInChI=1S/C14H21N3O2S/c1-11(2)10-16-20(18,19)17-14-7-6-13(5-4-8-15)9-12(14)3/h6-7,9,11,16-17H,8,10,15H2,1-3H3
InChIKeyZCGWMUVULMZIOA-UHFFFAOYSA-N
XLogP1.21
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.41
LogP ≤ 51.21
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

2-(3-aminoprop-1-ynyl)-4-methyl-N-(2-methylpropylsulfamoyl)aniline
CID 114816500
N-[4-(3-aminoprop-1-ynyl)-2-methylphenyl]-2-methylpropane-2-sulfonamide
CID 63687882
methyl 2-[[4-(3-aminoprop-1-ynyl)-2-methylphenyl]sulfamoyl]propanoate
CID 61459272
3-[4-(ethylsulfamoylamino)-3-methylphenyl]prop-2-yn-1-ol
CID 114811692
N-[4-(3-aminoprop-1-ynyl)-2-methylphenyl]cyclopentanesulfonamide
CID 105361546
4-(3-aminoprop-1-ynyl)-2-fluoro-N-(propan-2-ylsulfamoyl)aniline
CID 114812059
4-[3-fluoro-4-(2-methylpropylsulfamoylamino)phenyl]but-3-yn-1-ol
CID 114816399
5-(3-aminoprop-1-ynyl)-N-(tert-butylsulfamoyl)-2-methylaniline
CID 114812083
2-methylpropyl N-[4-(3-aminoprop-1-ynyl)-2-methylphenyl]carbamate
CID 60813431
4-(3-aminoprop-1-ynyl)-1-methyl-2-[[methyl(propan-2-yl)sulfamoyl]amino]benzene
CID 61454068
4-(3-aminoprop-1-ynyl)-2-ethyl-N-(2-methoxyethylsulfamoyl)aniline
CID 114816553
methyl N-[4-(3-aminoprop-1-ynyl)-2-methylphenyl]carbamate
CID 60813432

Frequently Asked Questions

What is the IUPAC name of 4-(3-aminoprop-1-ynyl)-2-methyl-N-(2-methylpropylsulfamoyl)aniline?
The IUPAC name of 4-(3-aminoprop-1-ynyl)-2-methyl-N-(2-methylpropylsulfamoyl)aniline (CID 114816502) is 4-(3-aminoprop-1-ynyl)-2-methyl-N-(2-methylpropylsulfamoyl)aniline.
What is the SMILES notation for 4-(3-aminoprop-1-ynyl)-2-methyl-N-(2-methylpropylsulfamoyl)aniline?
The canonical SMILES for 4-(3-aminoprop-1-ynyl)-2-methyl-N-(2-methylpropylsulfamoyl)aniline is Cc1cc(C#CCN)ccc1NS(=O)(=O)NCC(C)C.
What is the InChIKey of 4-(3-aminoprop-1-ynyl)-2-methyl-N-(2-methylpropylsulfamoyl)aniline?
The InChIKey is ZCGWMUVULMZIOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2S/c1-11(2)10-16-20(18,19)17-14-7-6-13(5-4-8-15)9-12(14)3/h6-7,9,11,16-17H,8,10,15H2,1-3H3.
What are the key properties of 4-(3-aminoprop-1-ynyl)-2-methyl-N-(2-methylpropylsulfamoyl)aniline?
4-(3-aminoprop-1-ynyl)-2-methyl-N-(2-methylpropylsulfamoyl)aniline has a molecular weight of 295.41 g/mol, XLogP of 1.21, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-aminoprop-1-ynyl)-2-methyl-N-(2-methylpropylsulfamoyl)aniline is sourced from PubChem (CID 114816502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).