3-[3-[(propylsulfamoylamino)methyl]phenyl]prop-2-yn-1-amine

C13H19N3O2S — CID 114812153

IUPAC3-[3-[(propylsulfamoylamino)methyl]phenyl]prop-2-yn-1-amine
SMILESCCCNS(=O)(=O)NCc1cccc(C#CCN)c1
InChIInChI=1S/C13H19N3O2S/c1-2-9-15-19(17,18)16-11-13-6-3-5-12(10-13)7-4-8-14/h3,5-6,10,15-16H,2,8-9,11,14H2,1H3
InChIKeyNTYNQCCASIKURP-UHFFFAOYSA-N
MW281.38 g/mol
LogP0.33
Rot. Bonds6

About 3-[3-[(propylsulfamoylamino)methyl]phenyl]prop-2-yn-1-amine

3-[3-[(propylsulfamoylamino)methyl]phenyl]prop-2-yn-1-amine (PubChem CID 114812153) has the molecular formula C13H19N3O2S and a molecular weight of 281.38 g/mol. Its IUPAC name is 3-[3-[(propylsulfamoylamino)methyl]phenyl]prop-2-yn-1-amine.

Molecular Properties

Compound Name3-[3-[(propylsulfamoylamino)methyl]phenyl]prop-2-yn-1-amine
PubChem CID114812153
Molecular FormulaC13H19N3O2S
Molecular Weight281.38 g/mol
Exact Mass281.12
IUPAC Name3-[3-[(propylsulfamoylamino)methyl]phenyl]prop-2-yn-1-amine
SMILESCCCNS(=O)(=O)NCc1cccc(C#CCN)c1
InChIInChI=1S/C13H19N3O2S/c1-2-9-15-19(17,18)16-11-13-6-3-5-12(10-13)7-4-8-14/h3,5-6,10,15-16H,2,8-9,11,14H2,1H3
InChIKeyNTYNQCCASIKURP-UHFFFAOYSA-N
XLogP0.33
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 50.33
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]methyl]pentanamide
CID 54967071
3-[5-[(propylsulfamoylamino)methyl]thiophen-2-yl]prop-2-yn-1-amine
CID 114812190
3-(3-aminoprop-1-ynyl)-N-(methylsulfamoyl)aniline
CID 114812051
1-(4-hydroxybut-1-ynyl)-3-[(sulfamoylamino)methyl]benzene
CID 114959491
N-[[3-(3-hydroxyprop-1-ynyl)phenyl]methyl]-1-methylsulfonylmethanesulfonamide
CID 82842076
N-[3-(3-aminoprop-1-ynyl)phenyl]methanesulfonamide;hydrochloride
CID 42961325
3-(3-aminoprop-1-ynyl)-N-(2-methoxyethyl)benzenesulfonamide
CID 60844266
N-[[3-(3-hydroxyprop-1-ynyl)phenyl]methyl]-2-methylsulfonylethanesulfonamide
CID 63243013
N-(benzylsulfamoyl)butan-1-amine
CID 15569640
2-(3-aminoprop-1-ynyl)-5-chloro-N-(propylsulfamoyl)aniline
CID 114812221
4-(3-aminoprop-1-ynyl)-N-benzylbenzenesulfonamide
CID 60845155
N-[[3-(3-aminoprop-1-ynyl)phenyl]methyl]-3-methylpyridine-2-carboxamide
CID 62340006

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(propylsulfamoylamino)methyl]phenyl]prop-2-yn-1-amine?
The IUPAC name of 3-[3-[(propylsulfamoylamino)methyl]phenyl]prop-2-yn-1-amine (CID 114812153) is 3-[3-[(propylsulfamoylamino)methyl]phenyl]prop-2-yn-1-amine.
What is the SMILES notation for 3-[3-[(propylsulfamoylamino)methyl]phenyl]prop-2-yn-1-amine?
The canonical SMILES for 3-[3-[(propylsulfamoylamino)methyl]phenyl]prop-2-yn-1-amine is CCCNS(=O)(=O)NCc1cccc(C#CCN)c1.
What is the InChIKey of 3-[3-[(propylsulfamoylamino)methyl]phenyl]prop-2-yn-1-amine?
The InChIKey is NTYNQCCASIKURP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2S/c1-2-9-15-19(17,18)16-11-13-6-3-5-12(10-13)7-4-8-14/h3,5-6,10,15-16H,2,8-9,11,14H2,1H3.
What are the key properties of 3-[3-[(propylsulfamoylamino)methyl]phenyl]prop-2-yn-1-amine?
3-[3-[(propylsulfamoylamino)methyl]phenyl]prop-2-yn-1-amine has a molecular weight of 281.38 g/mol, XLogP of 0.33, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(propylsulfamoylamino)methyl]phenyl]prop-2-yn-1-amine is sourced from PubChem (CID 114812153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).