N-[3-(3-aminoprop-1-ynyl)-4-methylphenyl]piperidine-1-sulfonamide

C15H21N3O2S — CID 63333676

IUPACN-[3-(3-aminoprop-1-ynyl)-4-methylphenyl]piperidine-1-sulfonamide
SMILESCc1ccc(NS(=O)(=O)N2CCCCC2)cc1C#CCN
InChIInChI=1S/C15H21N3O2S/c1-13-7-8-15(12-14(13)6-5-9-16)17-21(19,20)18-10-3-2-4-11-18/h7-8,12,17H,2-4,9-11,16H2,1H3
InChIKeyKWYCBBWVLKERRO-UHFFFAOYSA-N
MW307.42 g/mol
LogP1.45
Rot. Bonds3

About N-[3-(3-aminoprop-1-ynyl)-4-methylphenyl]piperidine-1-sulfonamide

N-[3-(3-aminoprop-1-ynyl)-4-methylphenyl]piperidine-1-sulfonamide (PubChem CID 63333676) has the molecular formula C15H21N3O2S and a molecular weight of 307.42 g/mol. Its IUPAC name is N-[3-(3-aminoprop-1-ynyl)-4-methylphenyl]piperidine-1-sulfonamide.

Molecular Properties

Compound NameN-[3-(3-aminoprop-1-ynyl)-4-methylphenyl]piperidine-1-sulfonamide
PubChem CID63333676
Molecular FormulaC15H21N3O2S
Molecular Weight307.42 g/mol
Exact Mass307.14
IUPAC NameN-[3-(3-aminoprop-1-ynyl)-4-methylphenyl]piperidine-1-sulfonamide
SMILESCc1ccc(NS(=O)(=O)N2CCCCC2)cc1C#CCN
InChIInChI=1S/C15H21N3O2S/c1-13-7-8-15(12-14(13)6-5-9-16)17-21(19,20)18-10-3-2-4-11-18/h7-8,12,17H,2-4,9-11,16H2,1H3
InChIKeyKWYCBBWVLKERRO-UHFFFAOYSA-N
XLogP1.45
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 ≤ 51.45
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-[3-(3-aminoprop-1-ynyl)-4-methylphenyl]-1-methylsulfonylmethanesulfonamide
CID 82842279
N-[3-(3-aminoprop-1-ynyl)-4-methylphenyl]butane-1-sulfonamide
CID 63334556
N-[2-(3-aminoprop-1-ynyl)-4-chlorophenyl]pyrrolidine-1-sulfonamide
CID 81281455
N-[3-(3-hydroxyprop-1-ynyl)-4-methylphenyl]cyclohexanesulfonamide
CID 63334192
N-[3-(3-aminoprop-1-ynyl)phenyl]-4-methylpiperidine-1-sulfonamide
CID 60814956
N-[3-(3-hydroxyprop-1-ynyl)-4-methylphenyl]propane-1-sulfonamide
CID 63333882
N-[3-(3-hydroxyprop-1-ynyl)-4-methylphenyl]-2-methylpropane-2-sulfonamide
CID 63687336
3-[2-methyl-5-(2-methylpropylsulfamoylamino)phenyl]prop-2-yn-1-ol
CID 114816451
N-(3-aminophenyl)piperidine-1-sulfonamide
CID 28783328
N-(3-amino-2,4-dimethylphenyl)piperidine-1-sulfonamide
CID 54880821
N-(5-bromo-2-methylphenyl)piperidine-1-sulfonamide
CID 43806682
N-[4-(2-aminoethoxy)phenyl]piperidine-1-sulfonamide
CID 43369622

Frequently Asked Questions

What is the IUPAC name of N-[3-(3-aminoprop-1-ynyl)-4-methylphenyl]piperidine-1-sulfonamide?
The IUPAC name of N-[3-(3-aminoprop-1-ynyl)-4-methylphenyl]piperidine-1-sulfonamide (CID 63333676) is N-[3-(3-aminoprop-1-ynyl)-4-methylphenyl]piperidine-1-sulfonamide.
What is the SMILES notation for N-[3-(3-aminoprop-1-ynyl)-4-methylphenyl]piperidine-1-sulfonamide?
The canonical SMILES for N-[3-(3-aminoprop-1-ynyl)-4-methylphenyl]piperidine-1-sulfonamide is Cc1ccc(NS(=O)(=O)N2CCCCC2)cc1C#CCN.
What is the InChIKey of N-[3-(3-aminoprop-1-ynyl)-4-methylphenyl]piperidine-1-sulfonamide?
The InChIKey is KWYCBBWVLKERRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O2S/c1-13-7-8-15(12-14(13)6-5-9-16)17-21(19,20)18-10-3-2-4-11-18/h7-8,12,17H,2-4,9-11,16H2,1H3.
What are the key properties of N-[3-(3-aminoprop-1-ynyl)-4-methylphenyl]piperidine-1-sulfonamide?
N-[3-(3-aminoprop-1-ynyl)-4-methylphenyl]piperidine-1-sulfonamide has a molecular weight of 307.42 g/mol, XLogP of 1.45, 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)-4-methylphenyl]piperidine-1-sulfonamide is sourced from PubChem (CID 63333676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).