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

C12H16N2O4S2 — CID 82842279

IUPACN-[3-(3-aminoprop-1-ynyl)-4-methylphenyl]-1-methylsulfonylmethanesulfonamide
SMILESCc1ccc(NS(=O)(=O)CS(C)(=O)=O)cc1C#CCN
InChIInChI=1S/C12H16N2O4S2/c1-10-5-6-12(8-11(10)4-3-7-13)14-20(17,18)9-19(2,15)16/h5-6,8,14H,7,9,13H2,1-2H3
InChIKeyQWVMKGMKOMJNFM-UHFFFAOYSA-N
MW316.40 g/mol
LogP0.05
Rot. Bonds4

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

N-[3-(3-aminoprop-1-ynyl)-4-methylphenyl]-1-methylsulfonylmethanesulfonamide (PubChem CID 82842279) has the molecular formula C12H16N2O4S2 and a molecular weight of 316.40 g/mol. Its IUPAC name is N-[3-(3-aminoprop-1-ynyl)-4-methylphenyl]-1-methylsulfonylmethanesulfonamide.

Molecular Properties

Compound NameN-[3-(3-aminoprop-1-ynyl)-4-methylphenyl]-1-methylsulfonylmethanesulfonamide
PubChem CID82842279
Molecular FormulaC12H16N2O4S2
Molecular Weight316.40 g/mol
Exact Mass316.06
IUPAC NameN-[3-(3-aminoprop-1-ynyl)-4-methylphenyl]-1-methylsulfonylmethanesulfonamide
SMILESCc1ccc(NS(=O)(=O)CS(C)(=O)=O)cc1C#CCN
InChIInChI=1S/C12H16N2O4S2/c1-10-5-6-12(8-11(10)4-3-7-13)14-20(17,18)9-19(2,15)16/h5-6,8,14H,7,9,13H2,1-2H3
InChIKeyQWVMKGMKOMJNFM-UHFFFAOYSA-N
XLogP0.05
TPSA106.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 50.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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]butane-1-sulfonamide
CID 63334556
methyl 3-[[3-(3-aminoprop-1-ynyl)-4-methylphenyl]sulfamoyl]propanoate
CID 63334764
N-[3-(3-aminoprop-1-ynyl)-4-methylphenyl]piperidine-1-sulfonamide
CID 63333676
N-[3-(3-hydroxyprop-1-ynyl)-4-methylphenyl]propane-1-sulfonamide
CID 63333882
N-[4-(3-aminoprop-1-ynyl)-3-fluorophenyl]ethanesulfonamide
CID 65437288
ethyl 2-[[3-(3-hydroxyprop-1-ynyl)-4-methylphenyl]sulfamoyl]acetate
CID 63334333
N-[5-(3-aminoprop-1-ynyl)-2-chlorophenyl]-1-methylsulfonylmethanesulfonamide
CID 82842179
methyl N-[[4-(3-aminoprop-1-ynyl)-3-methylphenyl]sulfamoyl]carbamate
CID 114465787
N-[3-(3-aminoprop-1-ynyl)-4-methylphenyl]-4-methylbenzamide
CID 63334244
N-[4-(3-aminoprop-1-ynyl)-2-ethylphenyl]-1-methylsulfonylmethanesulfonamide
CID 82834855
N-[3-(3-aminoprop-1-ynyl)-4-methylphenyl]benzamide
CID 63334197
3-[2-methyl-5-(2-methylpropylsulfamoylamino)phenyl]prop-2-yn-1-ol
CID 114816451

Frequently Asked Questions

What is the IUPAC name of N-[3-(3-aminoprop-1-ynyl)-4-methylphenyl]-1-methylsulfonylmethanesulfonamide?
The IUPAC name of N-[3-(3-aminoprop-1-ynyl)-4-methylphenyl]-1-methylsulfonylmethanesulfonamide (CID 82842279) is N-[3-(3-aminoprop-1-ynyl)-4-methylphenyl]-1-methylsulfonylmethanesulfonamide.
What is the SMILES notation for N-[3-(3-aminoprop-1-ynyl)-4-methylphenyl]-1-methylsulfonylmethanesulfonamide?
The canonical SMILES for N-[3-(3-aminoprop-1-ynyl)-4-methylphenyl]-1-methylsulfonylmethanesulfonamide is Cc1ccc(NS(=O)(=O)CS(C)(=O)=O)cc1C#CCN.
What is the InChIKey of N-[3-(3-aminoprop-1-ynyl)-4-methylphenyl]-1-methylsulfonylmethanesulfonamide?
The InChIKey is QWVMKGMKOMJNFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4S2/c1-10-5-6-12(8-11(10)4-3-7-13)14-20(17,18)9-19(2,15)16/h5-6,8,14H,7,9,13H2,1-2H3.
What are the key properties of N-[3-(3-aminoprop-1-ynyl)-4-methylphenyl]-1-methylsulfonylmethanesulfonamide?
N-[3-(3-aminoprop-1-ynyl)-4-methylphenyl]-1-methylsulfonylmethanesulfonamide has a molecular weight of 316.40 g/mol, XLogP of 0.05, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-aminoprop-1-ynyl)-4-methylphenyl]-1-methylsulfonylmethanesulfonamide is sourced from PubChem (CID 82842279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).