3-(3-aminoprop-1-ynyl)-N-(methylsulfamoyl)aniline

C10H13N3O2S — CID 114812051

IUPAC3-(3-aminoprop-1-ynyl)-N-(methylsulfamoyl)aniline
SMILESCNS(=O)(=O)Nc1cccc(C#CCN)c1
InChIInChI=1S/C10H13N3O2S/c1-12-16(14,15)13-10-6-2-4-9(8-10)5-3-7-11/h2,4,6,8,12-13H,7,11H2,1H3
InChIKeyCZHFXDWSPPXBLB-UHFFFAOYSA-N
MW239.30 g/mol
LogP-0.13
Rot. Bonds3

About 3-(3-aminoprop-1-ynyl)-N-(methylsulfamoyl)aniline

3-(3-aminoprop-1-ynyl)-N-(methylsulfamoyl)aniline (PubChem CID 114812051) has the molecular formula C10H13N3O2S and a molecular weight of 239.30 g/mol. Its IUPAC name is 3-(3-aminoprop-1-ynyl)-N-(methylsulfamoyl)aniline.

Molecular Properties

Compound Name3-(3-aminoprop-1-ynyl)-N-(methylsulfamoyl)aniline
PubChem CID114812051
Molecular FormulaC10H13N3O2S
Molecular Weight239.30 g/mol
Exact Mass239.07
IUPAC Name3-(3-aminoprop-1-ynyl)-N-(methylsulfamoyl)aniline
SMILESCNS(=O)(=O)Nc1cccc(C#CCN)c1
InChIInChI=1S/C10H13N3O2S/c1-12-16(14,15)13-10-6-2-4-9(8-10)5-3-7-11/h2,4,6,8,12-13H,7,11H2,1H3
InChIKeyCZHFXDWSPPXBLB-UHFFFAOYSA-N
XLogP-0.13
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.30
LogP ≤ 5-0.13
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

N-[3-(3-aminoprop-1-ynyl)phenyl]methanesulfonamide;hydrochloride
CID 42961325
3-[3-(methylsulfamoylamino)phenyl]prop-2-yn-1-ol
CID 114811667
N-[3-(3-aminoprop-1-ynyl)phenyl]-2-methylsulfonylethanesulfonamide
CID 63243098
N-[3-(3-aminoprop-1-ynyl)phenyl]cyclopentanesulfonamide
CID 105361542
N-[3-(3-aminoprop-1-ynyl)phenyl]-3-methoxypropane-1-sulfonamide
CID 63288341
N-[3-(3-aminoprop-1-ynyl)phenyl]thiophene-2-sulfonamide
CID 60813110
N-[3-(3-aminoprop-1-ynyl)phenyl]-4-methylpiperidine-1-sulfonamide
CID 60814956
3-[3-(ethylsulfamoylamino)phenyl]prop-2-yn-1-ol
CID 114811666
4-[3-(2-methylpropylsulfamoylamino)phenyl]but-3-yn-1-ol
CID 114816397
N-[3-(3-aminoprop-1-ynyl)phenyl]-2,2,3,3-tetramethylcyclopropane-1-carboxamide
CID 66477904
ethyl N-[[3-(4-hydroxybut-1-ynyl)phenyl]sulfamoyl]carbamate
CID 114465642
N-[3-(3-aminoprop-1-ynyl)phenyl]-1-methylcyclohexane-1-carboxamide
CID 106828219

Frequently Asked Questions

What is the IUPAC name of 3-(3-aminoprop-1-ynyl)-N-(methylsulfamoyl)aniline?
The IUPAC name of 3-(3-aminoprop-1-ynyl)-N-(methylsulfamoyl)aniline (CID 114812051) is 3-(3-aminoprop-1-ynyl)-N-(methylsulfamoyl)aniline.
What is the SMILES notation for 3-(3-aminoprop-1-ynyl)-N-(methylsulfamoyl)aniline?
The canonical SMILES for 3-(3-aminoprop-1-ynyl)-N-(methylsulfamoyl)aniline is CNS(=O)(=O)Nc1cccc(C#CCN)c1.
What is the InChIKey of 3-(3-aminoprop-1-ynyl)-N-(methylsulfamoyl)aniline?
The InChIKey is CZHFXDWSPPXBLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O2S/c1-12-16(14,15)13-10-6-2-4-9(8-10)5-3-7-11/h2,4,6,8,12-13H,7,11H2,1H3.
What are the key properties of 3-(3-aminoprop-1-ynyl)-N-(methylsulfamoyl)aniline?
3-(3-aminoprop-1-ynyl)-N-(methylsulfamoyl)aniline has a molecular weight of 239.30 g/mol, XLogP of -0.13, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-aminoprop-1-ynyl)-N-(methylsulfamoyl)aniline is sourced from PubChem (CID 114812051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).