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

C13H19NO3S2 — CID 54984326

IUPACN-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-N-methylbutane-1-sulfonamide
SMILESCCCCS(=O)(=O)N(C)Cc1cc(C#CCO)cs1
InChIInChI=1S/C13H19NO3S2/c1-3-4-8-19(16,17)14(2)10-13-9-12(11-18-13)6-5-7-15/h9,11,15H,3-4,7-8,10H2,1-2H3
InChIKeyPAHLKUYZRLRJAO-UHFFFAOYSA-N
MW301.43 g/mol
LogP1.65
Rot. Bonds6

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

N-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-N-methylbutane-1-sulfonamide (PubChem CID 54984326) has the molecular formula C13H19NO3S2 and a molecular weight of 301.43 g/mol. Its IUPAC name is N-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-N-methylbutane-1-sulfonamide.

Molecular Properties

Compound NameN-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-N-methylbutane-1-sulfonamide
PubChem CID54984326
Molecular FormulaC13H19NO3S2
Molecular Weight301.43 g/mol
Exact Mass301.08
IUPAC NameN-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-N-methylbutane-1-sulfonamide
SMILESCCCCS(=O)(=O)N(C)Cc1cc(C#CCO)cs1
InChIInChI=1S/C13H19NO3S2/c1-3-4-8-19(16,17)14(2)10-13-9-12(11-18-13)6-5-7-15/h9,11,15H,3-4,7-8,10H2,1-2H3
InChIKeyPAHLKUYZRLRJAO-UHFFFAOYSA-N
XLogP1.65
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.43
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-N-methylbutane-1-sulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-N-methyl-1-methylsulfonylmethanesulfonamide
CID 82842277
4-(3-hydroxyprop-1-ynyl)-2-[[methyl(methylsulfamoyl)amino]methyl]thiophene
CID 114811900
N-[[4-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-2-ethoxy-N-methylethanesulfonamide
CID 63246402
4-(3-aminoprop-1-ynyl)-2-[[methyl(sulfamoyl)amino]methyl]thiophene
CID 114959540
ethyl N-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl-methylsulfamoyl]carbamate
CID 114465712
4-(3-hydroxyprop-1-ynyl)-2-[[2-methoxyethylsulfamoyl(methyl)amino]methyl]thiophene
CID 114816444
3-[5-[[methyl(2-methylsulfonylethyl)amino]methyl]thiophen-3-yl]prop-2-yn-1-amine
CID 79850307
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]-N,3,4,4-tetramethylpentanamide
CID 63832419
N-[[4-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-N,2-dimethyl-1,3-thiazole-5-sulfonamide
CID 103415589
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-methylbutane-1-sulfonamide?
The IUPAC name of N-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-N-methylbutane-1-sulfonamide (CID 54984326) is N-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-N-methylbutane-1-sulfonamide.
What is the SMILES notation for N-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-N-methylbutane-1-sulfonamide?
The canonical SMILES for N-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-N-methylbutane-1-sulfonamide is CCCCS(=O)(=O)N(C)Cc1cc(C#CCO)cs1.
What is the InChIKey of N-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-N-methylbutane-1-sulfonamide?
The InChIKey is PAHLKUYZRLRJAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3S2/c1-3-4-8-19(16,17)14(2)10-13-9-12(11-18-13)6-5-7-15/h9,11,15H,3-4,7-8,10H2,1-2H3.
What are the key properties of N-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-N-methylbutane-1-sulfonamide?
N-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-N-methylbutane-1-sulfonamide has a molecular weight of 301.43 g/mol, XLogP of 1.65, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-N-methylbutane-1-sulfonamide is sourced from PubChem (CID 54984326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).