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

C22H19NO5S2 — CID 127043024

IUPACN-(benzenesulfonyl)-5-[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]-4-methoxy-2-methylbenzamide
SMILESCOc1cc(C)c(C(=O)NS(=O)(=O)c2ccccc2)cc1-c1ccc(C#CCO)s1
InChIInChI=1S/C22H19NO5S2/c1-15-13-20(28-2)19(21-11-10-16(29-21)7-6-12-24)14-18(15)22(25)23-30(26,27)17-8-4-3-5-9-17/h3-5,8-11,13-14,24H,12H2,1-2H3,(H,23,25)
InChIKeyLHFOCPYNMIWJLC-UHFFFAOYSA-N
MW441.53 g/mol
LogP3.19
Rot. Bonds5

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

N-(benzenesulfonyl)-5-[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]-4-methoxy-2-methylbenzamide (PubChem CID 127043024) has the molecular formula C22H19NO5S2 and a molecular weight of 441.53 g/mol. Its IUPAC name is N-(benzenesulfonyl)-5-[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]-4-methoxy-2-methylbenzamide.

Molecular Properties

Compound NameN-(benzenesulfonyl)-5-[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]-4-methoxy-2-methylbenzamide
PubChem CID127043024
Molecular FormulaC22H19NO5S2
Molecular Weight441.53 g/mol
Exact Mass441.07
IUPAC NameN-(benzenesulfonyl)-5-[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]-4-methoxy-2-methylbenzamide
SMILESCOc1cc(C)c(C(=O)NS(=O)(=O)c2ccccc2)cc1-c1ccc(C#CCO)s1
InChIInChI=1S/C22H19NO5S2/c1-15-13-20(28-2)19(21-11-10-16(29-21)7-6-12-24)14-18(15)22(25)23-30(26,27)17-8-4-3-5-9-17/h3-5,8-11,13-14,24H,12H2,1-2H3,(H,23,25)
InChIKeyLHFOCPYNMIWJLC-UHFFFAOYSA-N
XLogP3.19
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.53
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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]-2,4-dimethoxybenzamide
CID 127043025
3-(3-isopropylbenzyloxy)-N-(thiophen-2-ylsulfonyl)benzamide
CID 45488090
3-[4-(3,4-dimethoxyphenyl)thiophen-2-yl]-N-methylsulfonylbenzamide
CID 71818443
4-[4-(3,4-dimethoxyphenyl)thiophen-2-yl]-N-methylsulfonylbenzamide
CID 71818444
5-[5-(3-Hydroxyprop-1-Yn-1-Yl)thiophen-2-Yl]-2,4-Dimethoxy-N-{[(1r,3r)-3-Methoxycyclohexyl]sulfonyl}benzamide
CID 121232429
5-[1-[4-(4-Tert-butylphenyl)-3,5-dimethylphenoxy]propyl]thiophene-2-carboxamide
CID 141148319
5-[1-[3,5-Dimethyl-4-(4-methylphenyl)phenoxy]-3-methylbutyl]thiophene-2-carboxamide
CID 141148324
5-[1-[3,5-Dimethyl-4-(4-propan-2-ylphenyl)phenoxy]butyl]thiophene-2-carboxamide
CID 141148328
5-[1-[4-(4-Tert-butylphenyl)-3,5-dimethylphenoxy]ethyl]thiophene-2-carboxamide
CID 141148339
2-[[5-(4-Methoxy-3-methylphenyl)thiophen-2-yl]methyl]benzamide
CID 175825942

Frequently Asked Questions

What is the IUPAC name of N-(benzenesulfonyl)-5-[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]-4-methoxy-2-methylbenzamide?
The IUPAC name of N-(benzenesulfonyl)-5-[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]-4-methoxy-2-methylbenzamide (CID 127043024) is N-(benzenesulfonyl)-5-[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]-4-methoxy-2-methylbenzamide.
What is the SMILES notation for N-(benzenesulfonyl)-5-[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]-4-methoxy-2-methylbenzamide?
The canonical SMILES for N-(benzenesulfonyl)-5-[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]-4-methoxy-2-methylbenzamide is COc1cc(C)c(C(=O)NS(=O)(=O)c2ccccc2)cc1-c1ccc(C#CCO)s1.
What is the InChIKey of N-(benzenesulfonyl)-5-[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]-4-methoxy-2-methylbenzamide?
The InChIKey is LHFOCPYNMIWJLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19NO5S2/c1-15-13-20(28-2)19(21-11-10-16(29-21)7-6-12-24)14-18(15)22(25)23-30(26,27)17-8-4-3-5-9-17/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]-4-methoxy-2-methylbenzamide?
N-(benzenesulfonyl)-5-[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]-4-methoxy-2-methylbenzamide has a molecular weight of 441.53 g/mol, XLogP of 3.19, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(benzenesulfonyl)-5-[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]-4-methoxy-2-methylbenzamide is sourced from PubChem (CID 127043024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).