N-[[4-(3-aminoprop-1-ynyl)phenyl]methyl]-2-methylpropane-2-sulfonamide

C14H20N2O2S — CID 63688636

IUPACN-[[4-(3-aminoprop-1-ynyl)phenyl]methyl]-2-methylpropane-2-sulfonamide
SMILESCC(C)(C)S(=O)(=O)NCc1ccc(C#CCN)cc1
InChIInChI=1S/C14H20N2O2S/c1-14(2,3)19(17,18)16-11-13-8-6-12(7-9-13)5-4-10-15/h6-9,16H,10-11,15H2,1-3H3
InChIKeyJQXCECQSRGMRFT-UHFFFAOYSA-N
MW280.39 g/mol
LogP1.21
Rot. Bonds3

About N-[[4-(3-aminoprop-1-ynyl)phenyl]methyl]-2-methylpropane-2-sulfonamide

N-[[4-(3-aminoprop-1-ynyl)phenyl]methyl]-2-methylpropane-2-sulfonamide (PubChem CID 63688636) has the molecular formula C14H20N2O2S and a molecular weight of 280.39 g/mol. Its IUPAC name is N-[[4-(3-aminoprop-1-ynyl)phenyl]methyl]-2-methylpropane-2-sulfonamide.

Molecular Properties

Compound NameN-[[4-(3-aminoprop-1-ynyl)phenyl]methyl]-2-methylpropane-2-sulfonamide
PubChem CID63688636
Molecular FormulaC14H20N2O2S
Molecular Weight280.39 g/mol
Exact Mass280.12
IUPAC NameN-[[4-(3-aminoprop-1-ynyl)phenyl]methyl]-2-methylpropane-2-sulfonamide
SMILESCC(C)(C)S(=O)(=O)NCc1ccc(C#CCN)cc1
InChIInChI=1S/C14H20N2O2S/c1-14(2,3)19(17,18)16-11-13-8-6-12(7-9-13)5-4-10-15/h6-9,16H,10-11,15H2,1-3H3
InChIKeyJQXCECQSRGMRFT-UHFFFAOYSA-N
XLogP1.21
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.39
LogP ≤ 51.21
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-(bromomethyl)phenyl]methyl]-2-methylpropane-2-sulfonamide
CID 107233970
4-(3-aminoprop-1-ynyl)-N-benzylbenzenesulfonamide
CID 60845155
N-[[4-(3-aminoprop-1-ynyl)phenyl]methyl]-1H-pyrazole-5-sulfonamide
CID 102693801
N-[4-(3-aminoprop-1-ynyl)-2-methylphenyl]-2-methylpropane-2-sulfonamide
CID 63687882
N-[4-(3-aminoprop-1-ynyl)-2-ethylphenyl]-2-methylpropane-2-sulfonamide
CID 81287349
propyl N-[[4-(3-aminoprop-1-ynyl)phenyl]methyl]carbamate
CID 112738645
4-(3-aminoprop-1-ynyl)-N-(pyridin-3-ylmethyl)benzenesulfonamide
CID 60846057
N-[(3-amino-4-methoxyphenyl)methyl]-2-methylpropane-2-sulfonamide
CID 63690066
5-(3-aminoprop-1-ynyl)-N-ethyl-2-methylbenzenesulfonamide
CID 60844439
3-[4-[(4-tert-butylpiperidin-1-yl)methyl]phenyl]prop-2-yn-1-amine
CID 62091793
3-[4-(3-ethylsulfonylpropoxy)phenyl]prop-2-yn-1-amine
CID 65095768
3-[3-[(propylsulfamoylamino)methyl]phenyl]prop-2-yn-1-amine
CID 114812153

Frequently Asked Questions

What is the IUPAC name of N-[[4-(3-aminoprop-1-ynyl)phenyl]methyl]-2-methylpropane-2-sulfonamide?
The IUPAC name of N-[[4-(3-aminoprop-1-ynyl)phenyl]methyl]-2-methylpropane-2-sulfonamide (CID 63688636) is N-[[4-(3-aminoprop-1-ynyl)phenyl]methyl]-2-methylpropane-2-sulfonamide.
What is the SMILES notation for N-[[4-(3-aminoprop-1-ynyl)phenyl]methyl]-2-methylpropane-2-sulfonamide?
The canonical SMILES for N-[[4-(3-aminoprop-1-ynyl)phenyl]methyl]-2-methylpropane-2-sulfonamide is CC(C)(C)S(=O)(=O)NCc1ccc(C#CCN)cc1.
What is the InChIKey of N-[[4-(3-aminoprop-1-ynyl)phenyl]methyl]-2-methylpropane-2-sulfonamide?
The InChIKey is JQXCECQSRGMRFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2S/c1-14(2,3)19(17,18)16-11-13-8-6-12(7-9-13)5-4-10-15/h6-9,16H,10-11,15H2,1-3H3.
What are the key properties of N-[[4-(3-aminoprop-1-ynyl)phenyl]methyl]-2-methylpropane-2-sulfonamide?
N-[[4-(3-aminoprop-1-ynyl)phenyl]methyl]-2-methylpropane-2-sulfonamide has a molecular weight of 280.39 g/mol, XLogP of 1.21, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(3-aminoprop-1-ynyl)phenyl]methyl]-2-methylpropane-2-sulfonamide is sourced from PubChem (CID 63688636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).