N-(benzenesulfonyl)-5-[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]-2,4-dimethoxybenzamide

C22H19NO6S2 — CID 127043025

IUPACN-(benzenesulfonyl)-5-[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]-2,4-dimethoxybenzamide
SMILESCOc1cc(OC)c(-c2ccc(C#CCO)s2)cc1C(=O)NS(=O)(=O)c1ccccc1
InChIInChI=1S/C22H19NO6S2/c1-28-19-14-20(29-2)18(13-17(19)21-11-10-15(30-21)7-6-12-24)22(25)23-31(26,27)16-8-4-3-5-9-16/h3-5,8-11,13-14,24H,12H2,1-2H3,(H,23,25)
InChIKeyDCSLHTKOBYATKA-UHFFFAOYSA-N
MW457.53 g/mol
LogP2.89
Rot. Bonds6

About N-(benzenesulfonyl)-5-[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]-2,4-dimethoxybenzamide

N-(benzenesulfonyl)-5-[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]-2,4-dimethoxybenzamide (PubChem CID 127043025) has the molecular formula C22H19NO6S2 and a molecular weight of 457.53 g/mol. Its IUPAC name is N-(benzenesulfonyl)-5-[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]-2,4-dimethoxybenzamide.

Molecular Properties

Compound NameN-(benzenesulfonyl)-5-[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]-2,4-dimethoxybenzamide
PubChem CID127043025
Molecular FormulaC22H19NO6S2
Molecular Weight457.53 g/mol
Exact Mass457.07
IUPAC NameN-(benzenesulfonyl)-5-[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]-2,4-dimethoxybenzamide
SMILESCOc1cc(OC)c(-c2ccc(C#CCO)s2)cc1C(=O)NS(=O)(=O)c1ccccc1
InChIInChI=1S/C22H19NO6S2/c1-28-19-14-20(29-2)18(13-17(19)21-11-10-15(30-21)7-6-12-24)22(25)23-31(26,27)16-8-4-3-5-9-16/h3-5,8-11,13-14,24H,12H2,1-2H3,(H,23,25)
InChIKeyDCSLHTKOBYATKA-UHFFFAOYSA-N
XLogP2.89
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.53
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-(5-(3-Hydroxyprop-1-Yn-1-Yl)thiophen-2-Yl)-4-Methoxy-2-Methyl-N-(Methylsulfonyl)benzamide
CID 118797902
5-[5-(3-Hydroxyprop-1-Yn-1-Yl)thiophen-2-Yl]-2,4-Dimethoxy-N-[(3-Methoxyphenyl)sulfonyl]benzamide
CID 121232415
N-(benzenesulfonyl)-5-[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]-4-methoxy-2-methylbenzamide
CID 127043024
4-chloro-5-[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]-2-methoxy-N-(3-methoxyphenyl)sulfonylbenzamide
CID 127043211
5-[5-(3-Hydroxyprop-1-Yn-1-Yl)thiophen-2-Yl]-2,4-Dimethoxy-N-{[(1r,3r)-3-Methoxycyclohexyl]sulfonyl}benzamide
CID 121232429
2,4-Dimethoxy-5-thiophen-2-ylbenzamide
CID 154572767
2-[1-(2-Methylphenyl)hexoxy]-4-(thiophen-3-ylmethoxy)benzamide
CID 91333192
N-(2,6-dimethoxyphenyl)sulfonyl-4-methyl-5-phenylthiophene-2-carboxamide
CID 179049310
N-{[5-(Dimethylsulfamoyl)thiophen-2-YL]methyl}-2,4-dimethoxybenzamide
CID 37017997
2,4-dimethoxy-N-thiophen-2-ylsulfonylbenzamide
CID 47052035
2-[3-(Benzenesulfonyl)propoxy]-4-methoxybenzamide
CID 47066494
N-((5-(hydroxy(phenyl)methyl)thiophen-2-yl)methyl)-2,4-dimethoxybenzamide
CID 121134148

Frequently Asked Questions

What is the IUPAC name of N-(benzenesulfonyl)-5-[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]-2,4-dimethoxybenzamide?
The IUPAC name of N-(benzenesulfonyl)-5-[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]-2,4-dimethoxybenzamide (CID 127043025) is N-(benzenesulfonyl)-5-[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]-2,4-dimethoxybenzamide.
What is the SMILES notation for N-(benzenesulfonyl)-5-[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]-2,4-dimethoxybenzamide?
The canonical SMILES for N-(benzenesulfonyl)-5-[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]-2,4-dimethoxybenzamide is COc1cc(OC)c(-c2ccc(C#CCO)s2)cc1C(=O)NS(=O)(=O)c1ccccc1.
What is the InChIKey of N-(benzenesulfonyl)-5-[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]-2,4-dimethoxybenzamide?
The InChIKey is DCSLHTKOBYATKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19NO6S2/c1-28-19-14-20(29-2)18(13-17(19)21-11-10-15(30-21)7-6-12-24)22(25)23-31(26,27)16-8-4-3-5-9-16/h3-5,8-11,13-14,24H,12H2,1-2H3,(H,23,25).
What are the key properties of N-(benzenesulfonyl)-5-[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]-2,4-dimethoxybenzamide?
N-(benzenesulfonyl)-5-[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]-2,4-dimethoxybenzamide has a molecular weight of 457.53 g/mol, XLogP of 2.89, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(benzenesulfonyl)-5-[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]-2,4-dimethoxybenzamide is sourced from PubChem (CID 127043025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).