5-[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]-2,4-dimethoxy-N-(3-methoxyphenyl)sulfonylbenzamide

C23H21NO7S2 — CID 121232415

IUPAC5-[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]-2,4-dimethoxy-N-(3-methoxyphenyl)sulfonylbenzamide
SMILESCOc1cccc(S(=O)(=O)NC(=O)c2cc(-c3ccc(C#CCO)s3)c(OC)cc2OC)c1
InChIInChI=1S/C23H21NO7S2/c1-29-15-6-4-8-17(12-15)33(27,28)24-23(26)19-13-18(20(30-2)14-21(19)31-3)22-10-9-16(32-22)7-5-11-25/h4,6,8-10,12-14,25H,11H2,1-3H3,(H,24,26)
InChIKeyGFHHFWCGCHIDBF-UHFFFAOYSA-N
MW487.56 g/mol
LogP2.90
Rot. Bonds7

About 5-[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]-2,4-dimethoxy-N-(3-methoxyphenyl)sulfonylbenzamide

5-[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]-2,4-dimethoxy-N-(3-methoxyphenyl)sulfonylbenzamide (PubChem CID 121232415) has the molecular formula C23H21NO7S2 and a molecular weight of 487.56 g/mol. Its IUPAC name is 5-[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]-2,4-dimethoxy-N-(3-methoxyphenyl)sulfonylbenzamide.

Molecular Properties

Compound Name5-[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]-2,4-dimethoxy-N-(3-methoxyphenyl)sulfonylbenzamide
PubChem CID121232415
Molecular FormulaC23H21NO7S2
Molecular Weight487.56 g/mol
Exact Mass487.08
IUPAC Name5-[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]-2,4-dimethoxy-N-(3-methoxyphenyl)sulfonylbenzamide
SMILESCOc1cccc(S(=O)(=O)NC(=O)c2cc(-c3ccc(C#CCO)s3)c(OC)cc2OC)c1
InChIInChI=1S/C23H21NO7S2/c1-29-15-6-4-8-17(12-15)33(27,28)24-23(26)19-13-18(20(30-2)14-21(19)31-3)22-10-9-16(32-22)7-5-11-25/h4,6,8-10,12-14,25H,11H2,1-3H3,(H,24,26)
InChIKeyGFHHFWCGCHIDBF-UHFFFAOYSA-N
XLogP2.90
TPSA111.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.56
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-(benzenesulfonyl)-5-[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]-4-methoxy-2-methylbenzamide
CID 127043024
N-(benzenesulfonyl)-5-[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]-2,4-dimethoxybenzamide
CID 127043025
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
N-(3,5-dimethoxyphenyl)sulfonyl-4-(4-fluorophenyl)-5-methylthiophene-2-carboxamide
CID 166365981
N-(2,6-dimethoxyphenyl)sulfonyl-4-methyl-5-phenylthiophene-2-carboxamide
CID 179049310
2,4-dimethoxy-N-thiophen-2-ylsulfonylbenzamide
CID 47052035

Frequently Asked Questions

What is the IUPAC name of 5-[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]-2,4-dimethoxy-N-(3-methoxyphenyl)sulfonylbenzamide?
The IUPAC name of 5-[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]-2,4-dimethoxy-N-(3-methoxyphenyl)sulfonylbenzamide (CID 121232415) is 5-[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]-2,4-dimethoxy-N-(3-methoxyphenyl)sulfonylbenzamide.
What is the SMILES notation for 5-[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]-2,4-dimethoxy-N-(3-methoxyphenyl)sulfonylbenzamide?
The canonical SMILES for 5-[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]-2,4-dimethoxy-N-(3-methoxyphenyl)sulfonylbenzamide is COc1cccc(S(=O)(=O)NC(=O)c2cc(-c3ccc(C#CCO)s3)c(OC)cc2OC)c1.
What is the InChIKey of 5-[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]-2,4-dimethoxy-N-(3-methoxyphenyl)sulfonylbenzamide?
The InChIKey is GFHHFWCGCHIDBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21NO7S2/c1-29-15-6-4-8-17(12-15)33(27,28)24-23(26)19-13-18(20(30-2)14-21(19)31-3)22-10-9-16(32-22)7-5-11-25/h4,6,8-10,12-14,25H,11H2,1-3H3,(H,24,26).
What are the key properties of 5-[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]-2,4-dimethoxy-N-(3-methoxyphenyl)sulfonylbenzamide?
5-[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]-2,4-dimethoxy-N-(3-methoxyphenyl)sulfonylbenzamide has a molecular weight of 487.56 g/mol, XLogP of 2.90, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]-2,4-dimethoxy-N-(3-methoxyphenyl)sulfonylbenzamide is sourced from PubChem (CID 121232415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).