N-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-N-methyl-1-methylsulfonylmethanesulfonamide

C11H15NO5S3 — CID 82842277

IUPACN-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-N-methyl-1-methylsulfonylmethanesulfonamide
SMILESCN(Cc1cc(C#CCO)cs1)S(=O)(=O)CS(C)(=O)=O
InChIInChI=1S/C11H15NO5S3/c1-12(20(16,17)9-19(2,14)15)7-11-6-10(8-18-11)4-3-5-13/h6,8,13H,5,7,9H2,1-2H3
InChIKeyLXDYEQOILAXDAN-UHFFFAOYSA-N
MW337.44 g/mol
LogP-0.14
Rot. Bonds5

About N-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-N-methyl-1-methylsulfonylmethanesulfonamide

N-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-N-methyl-1-methylsulfonylmethanesulfonamide (PubChem CID 82842277) has the molecular formula C11H15NO5S3 and a molecular weight of 337.44 g/mol. Its IUPAC name is N-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-N-methyl-1-methylsulfonylmethanesulfonamide.

Molecular Properties

Compound NameN-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-N-methyl-1-methylsulfonylmethanesulfonamide
PubChem CID82842277
Molecular FormulaC11H15NO5S3
Molecular Weight337.44 g/mol
Exact Mass337.01
IUPAC NameN-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-N-methyl-1-methylsulfonylmethanesulfonamide
SMILESCN(Cc1cc(C#CCO)cs1)S(=O)(=O)CS(C)(=O)=O
InChIInChI=1S/C11H15NO5S3/c1-12(20(16,17)9-19(2,14)15)7-11-6-10(8-18-11)4-3-5-13/h6,8,13H,5,7,9H2,1-2H3
InChIKeyLXDYEQOILAXDAN-UHFFFAOYSA-N
XLogP-0.14
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.44
LogP ≤ 5-0.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-N-methylbutane-1-sulfonamide
CID 54984326
4-(3-hydroxyprop-1-ynyl)-2-[[methyl(methylsulfamoyl)amino]methyl]thiophene
CID 114811900
4-(3-hydroxyprop-1-ynyl)-2-[[2-methoxyethylsulfamoyl(methyl)amino]methyl]thiophene
CID 114816444
ethyl N-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl-methylsulfamoyl]carbamate
CID 114465712
4-(3-aminoprop-1-ynyl)-2-[[methyl(sulfamoyl)amino]methyl]thiophene
CID 114959540
3-[5-[[methyl(2-methylsulfonylethyl)amino]methyl]thiophen-3-yl]prop-2-yn-1-amine
CID 79850307
N-[[4-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-2-ethoxy-N-methylethanesulfonamide
CID 63246402
N-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-N-methyl-2-(2,2,2-trifluoroethoxy)acetamide
CID 103209897
3-[5-[[bis(3-methylbutyl)amino]methyl]thiophen-3-yl]prop-2-yn-1-ol
CID 107870871
N-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-2-methylsulfonylpropanamide
CID 104520948
N-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-N,3,4,4-tetramethylpentanamide
CID 63832419
N-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-N,2-dimethylcyclopentane-1-carboxamide
CID 107181326

Frequently Asked Questions

What is the IUPAC name of N-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-N-methyl-1-methylsulfonylmethanesulfonamide?
The IUPAC name of N-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-N-methyl-1-methylsulfonylmethanesulfonamide (CID 82842277) is N-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-N-methyl-1-methylsulfonylmethanesulfonamide.
What is the SMILES notation for N-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-N-methyl-1-methylsulfonylmethanesulfonamide?
The canonical SMILES for N-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-N-methyl-1-methylsulfonylmethanesulfonamide is CN(Cc1cc(C#CCO)cs1)S(=O)(=O)CS(C)(=O)=O.
What is the InChIKey of N-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-N-methyl-1-methylsulfonylmethanesulfonamide?
The InChIKey is LXDYEQOILAXDAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO5S3/c1-12(20(16,17)9-19(2,14)15)7-11-6-10(8-18-11)4-3-5-13/h6,8,13H,5,7,9H2,1-2H3.
What are the key properties of N-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-N-methyl-1-methylsulfonylmethanesulfonamide?
N-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-N-methyl-1-methylsulfonylmethanesulfonamide has a molecular weight of 337.44 g/mol, XLogP of -0.14, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-N-methyl-1-methylsulfonylmethanesulfonamide is sourced from PubChem (CID 82842277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).