N-[3-(3-aminoprop-1-ynyl)phenyl]-4-methylpiperidine-1-sulfonamide

C15H21N3O2S — CID 60814956

IUPACN-[3-(3-aminoprop-1-ynyl)phenyl]-4-methylpiperidine-1-sulfonamide
SMILESCC1CCN(S(=O)(=O)Nc2cccc(C#CCN)c2)CC1
InChIInChI=1S/C15H21N3O2S/c1-13-7-10-18(11-8-13)21(19,20)17-15-6-2-4-14(12-15)5-3-9-16/h2,4,6,12-13,17H,7-11,16H2,1H3
InChIKeyLOPJFRZBCWMFKV-UHFFFAOYSA-N
MW307.42 g/mol
LogP1.39
Rot. Bonds3

About N-[3-(3-aminoprop-1-ynyl)phenyl]-4-methylpiperidine-1-sulfonamide

N-[3-(3-aminoprop-1-ynyl)phenyl]-4-methylpiperidine-1-sulfonamide (PubChem CID 60814956) has the molecular formula C15H21N3O2S and a molecular weight of 307.42 g/mol. Its IUPAC name is N-[3-(3-aminoprop-1-ynyl)phenyl]-4-methylpiperidine-1-sulfonamide.

Molecular Properties

Compound NameN-[3-(3-aminoprop-1-ynyl)phenyl]-4-methylpiperidine-1-sulfonamide
PubChem CID60814956
Molecular FormulaC15H21N3O2S
Molecular Weight307.42 g/mol
Exact Mass307.14
IUPAC NameN-[3-(3-aminoprop-1-ynyl)phenyl]-4-methylpiperidine-1-sulfonamide
SMILESCC1CCN(S(=O)(=O)Nc2cccc(C#CCN)c2)CC1
InChIInChI=1S/C15H21N3O2S/c1-13-7-10-18(11-8-13)21(19,20)17-15-6-2-4-14(12-15)5-3-9-16/h2,4,6,12-13,17H,7-11,16H2,1H3
InChIKeyLOPJFRZBCWMFKV-UHFFFAOYSA-N
XLogP1.39
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.42
LogP ≤ 51.39
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

N-[4-(3-aminoprop-1-ynyl)-2-pyridinyl]-4-methylpiperidine-1-sulfonamide
CID 102821783
N-[3-(3-aminoprop-1-ynyl)phenyl]cyclopentanesulfonamide
CID 105361542
N-[3-(3-aminoprop-1-ynyl)phenyl]methanesulfonamide;hydrochloride
CID 42961325
3-(3-aminoprop-1-ynyl)-N-(methylsulfamoyl)aniline
CID 114812051
3-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]prop-2-yn-1-amine
CID 60844085
N-[3-(1-hydroxyethyl)phenyl]-4-methylpiperidine-1-sulfonamide
CID 43508625
N-(3-amino-4-ethylphenyl)-4-methylpiperidine-1-sulfonamide
CID 43551097
N-[3-(3-aminoprop-1-ynyl)phenyl]-2-methylsulfonylethanesulfonamide
CID 63243098
4-methyl-N-[3-[1-(methylamino)ethyl]phenyl]piperidine-1-sulfonamide
CID 43508114
N-[3-(aminomethyl)-4-fluorophenyl]-4-methylpiperidine-1-sulfonamide
CID 62316606
N-[3-(3-aminoprop-1-ynyl)-4-methylphenyl]piperidine-1-sulfonamide
CID 63333676
1-[3-(3-aminoprop-1-ynyl)phenyl]sulfonyl-4-methylpiperidin-3-ol
CID 102964104

Frequently Asked Questions

What is the IUPAC name of N-[3-(3-aminoprop-1-ynyl)phenyl]-4-methylpiperidine-1-sulfonamide?
The IUPAC name of N-[3-(3-aminoprop-1-ynyl)phenyl]-4-methylpiperidine-1-sulfonamide (CID 60814956) is N-[3-(3-aminoprop-1-ynyl)phenyl]-4-methylpiperidine-1-sulfonamide.
What is the SMILES notation for N-[3-(3-aminoprop-1-ynyl)phenyl]-4-methylpiperidine-1-sulfonamide?
The canonical SMILES for N-[3-(3-aminoprop-1-ynyl)phenyl]-4-methylpiperidine-1-sulfonamide is CC1CCN(S(=O)(=O)Nc2cccc(C#CCN)c2)CC1.
What is the InChIKey of N-[3-(3-aminoprop-1-ynyl)phenyl]-4-methylpiperidine-1-sulfonamide?
The InChIKey is LOPJFRZBCWMFKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O2S/c1-13-7-10-18(11-8-13)21(19,20)17-15-6-2-4-14(12-15)5-3-9-16/h2,4,6,12-13,17H,7-11,16H2,1H3.
What are the key properties of N-[3-(3-aminoprop-1-ynyl)phenyl]-4-methylpiperidine-1-sulfonamide?
N-[3-(3-aminoprop-1-ynyl)phenyl]-4-methylpiperidine-1-sulfonamide has a molecular weight of 307.42 g/mol, XLogP of 1.39, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-aminoprop-1-ynyl)phenyl]-4-methylpiperidine-1-sulfonamide is sourced from PubChem (CID 60814956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).