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

C14H21N3O2S — CID 61454068

IUPAC4-(3-aminoprop-1-ynyl)-1-methyl-2-[[methyl(propan-2-yl)sulfamoyl]amino]benzene
SMILESCc1ccc(C#CCN)cc1NS(=O)(=O)N(C)C(C)C
InChIInChI=1S/C14H21N3O2S/c1-11(2)17(4)20(18,19)16-14-10-13(6-5-9-15)8-7-12(14)3/h7-8,10-11,16H,9,15H2,1-4H3
InChIKeyMBFRYURYQGOJBC-UHFFFAOYSA-N
MW295.41 g/mol
LogP1.30
Rot. Bonds4

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

4-(3-aminoprop-1-ynyl)-1-methyl-2-[[methyl(propan-2-yl)sulfamoyl]amino]benzene (PubChem CID 61454068) has the molecular formula C14H21N3O2S and a molecular weight of 295.41 g/mol. Its IUPAC name is 4-(3-aminoprop-1-ynyl)-1-methyl-2-[[methyl(propan-2-yl)sulfamoyl]amino]benzene.

Molecular Properties

Compound Name4-(3-aminoprop-1-ynyl)-1-methyl-2-[[methyl(propan-2-yl)sulfamoyl]amino]benzene
PubChem CID61454068
Molecular FormulaC14H21N3O2S
Molecular Weight295.41 g/mol
Exact Mass295.14
IUPAC Name4-(3-aminoprop-1-ynyl)-1-methyl-2-[[methyl(propan-2-yl)sulfamoyl]amino]benzene
SMILESCc1ccc(C#CCN)cc1NS(=O)(=O)N(C)C(C)C
InChIInChI=1S/C14H21N3O2S/c1-11(2)17(4)20(18,19)16-14-10-13(6-5-9-15)8-7-12(14)3/h7-8,10-11,16H,9,15H2,1-4H3
InChIKeyMBFRYURYQGOJBC-UHFFFAOYSA-N
XLogP1.30
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.41
LogP ≤ 51.30
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

5-(3-aminoprop-1-ynyl)-N-(tert-butylsulfamoyl)-2-methylaniline
CID 114812083
N-[5-(3-aminoprop-1-ynyl)-2-methylphenyl]cyclopropanesulfonamide
CID 64554330
1-(3-aminoprop-1-ynyl)-4-chloro-2-[[methyl(propan-2-yl)sulfamoyl]amino]benzene
CID 81280281
4-(3-aminoprop-1-ynyl)-1-chloro-2-(diethylsulfamoylamino)benzene
CID 62907707
4-(3-aminoprop-1-ynyl)-1-(dimethylsulfamoylamino)-2-fluorobenzene
CID 60813948
3-[5-(3-aminoprop-1-ynyl)-2-methylphenyl]-1-ethyl-1-methylurea
CID 79162677
4-(3-aminoprop-1-ynyl)-2-methyl-N-(2-methylpropylsulfamoyl)aniline
CID 114816502
3-[5-(3-aminoprop-1-ynyl)-2-methylphenyl]-1,1-diethylurea
CID 79161390
N-[5-(3-aminoprop-1-ynyl)-2-methylphenyl]-2-methylpentanamide
CID 60814231
5-(3-aminoprop-1-ynyl)-2-methylbenzenesulfonamide
CID 60846015
2-amino-1,3-dimethyl-4-[[methyl(propan-2-yl)sulfamoyl]amino]benzene
CID 54947886
N-[4-(3-aminoprop-1-ynyl)-2-methylphenyl]-2-methylpropane-2-sulfonamide
CID 63687882

Frequently Asked Questions

What is the IUPAC name of 4-(3-aminoprop-1-ynyl)-1-methyl-2-[[methyl(propan-2-yl)sulfamoyl]amino]benzene?
The IUPAC name of 4-(3-aminoprop-1-ynyl)-1-methyl-2-[[methyl(propan-2-yl)sulfamoyl]amino]benzene (CID 61454068) is 4-(3-aminoprop-1-ynyl)-1-methyl-2-[[methyl(propan-2-yl)sulfamoyl]amino]benzene.
What is the SMILES notation for 4-(3-aminoprop-1-ynyl)-1-methyl-2-[[methyl(propan-2-yl)sulfamoyl]amino]benzene?
The canonical SMILES for 4-(3-aminoprop-1-ynyl)-1-methyl-2-[[methyl(propan-2-yl)sulfamoyl]amino]benzene is Cc1ccc(C#CCN)cc1NS(=O)(=O)N(C)C(C)C.
What is the InChIKey of 4-(3-aminoprop-1-ynyl)-1-methyl-2-[[methyl(propan-2-yl)sulfamoyl]amino]benzene?
The InChIKey is MBFRYURYQGOJBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2S/c1-11(2)17(4)20(18,19)16-14-10-13(6-5-9-15)8-7-12(14)3/h7-8,10-11,16H,9,15H2,1-4H3.
What are the key properties of 4-(3-aminoprop-1-ynyl)-1-methyl-2-[[methyl(propan-2-yl)sulfamoyl]amino]benzene?
4-(3-aminoprop-1-ynyl)-1-methyl-2-[[methyl(propan-2-yl)sulfamoyl]amino]benzene has a molecular weight of 295.41 g/mol, XLogP of 1.30, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-aminoprop-1-ynyl)-1-methyl-2-[[methyl(propan-2-yl)sulfamoyl]amino]benzene is sourced from PubChem (CID 61454068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).