3-[(3-propan-2-ylphenyl)methoxy]-N-thiophen-2-ylsulfonylbenzamide

C21H21NO4S2 — CID 45488090

IUPAC3-[(3-propan-2-ylphenyl)methoxy]-N-thiophen-2-ylsulfonylbenzamide
SMILESCC(C)c1cccc(COc2cccc(C(=O)NS(=O)(=O)c3cccs3)c2)c1
InChIInChI=1S/C21H21NO4S2/c1-15(2)17-7-3-6-16(12-17)14-26-19-9-4-8-18(13-19)21(23)22-28(24,25)20-10-5-11-27-20/h3-13,15H,14H2,1-2H3,(H,22,23)
InChIKeyCEZOLHZJYFTCEP-UHFFFAOYSA-N
MW415.54 g/mol
LogP4.57
Rot. Bonds7

About 3-[(3-propan-2-ylphenyl)methoxy]-N-thiophen-2-ylsulfonylbenzamide

3-[(3-propan-2-ylphenyl)methoxy]-N-thiophen-2-ylsulfonylbenzamide (PubChem CID 45488090) has the molecular formula C21H21NO4S2 and a molecular weight of 415.54 g/mol. Its IUPAC name is 3-[(3-propan-2-ylphenyl)methoxy]-N-thiophen-2-ylsulfonylbenzamide.

Molecular Properties

Compound Name3-[(3-propan-2-ylphenyl)methoxy]-N-thiophen-2-ylsulfonylbenzamide
PubChem CID45488090
Molecular FormulaC21H21NO4S2
Molecular Weight415.54 g/mol
Exact Mass415.09
IUPAC Name3-[(3-propan-2-ylphenyl)methoxy]-N-thiophen-2-ylsulfonylbenzamide
SMILESCC(C)c1cccc(COc2cccc(C(=O)NS(=O)(=O)c3cccs3)c2)c1
InChIInChI=1S/C21H21NO4S2/c1-15(2)17-7-3-6-16(12-17)14-26-19-9-4-8-18(13-19)21(23)22-28(24,25)20-10-5-11-27-20/h3-13,15H,14H2,1-2H3,(H,22,23)
InChIKeyCEZOLHZJYFTCEP-UHFFFAOYSA-N
XLogP4.57
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.54
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-propan-2-ylphenyl)methoxy]-N-thiophen-2-ylsulfonylbenzamide?
The IUPAC name of 3-[(3-propan-2-ylphenyl)methoxy]-N-thiophen-2-ylsulfonylbenzamide (CID 45488090) is 3-[(3-propan-2-ylphenyl)methoxy]-N-thiophen-2-ylsulfonylbenzamide.
What is the SMILES notation for 3-[(3-propan-2-ylphenyl)methoxy]-N-thiophen-2-ylsulfonylbenzamide?
The canonical SMILES for 3-[(3-propan-2-ylphenyl)methoxy]-N-thiophen-2-ylsulfonylbenzamide is CC(C)c1cccc(COc2cccc(C(=O)NS(=O)(=O)c3cccs3)c2)c1.
What is the InChIKey of 3-[(3-propan-2-ylphenyl)methoxy]-N-thiophen-2-ylsulfonylbenzamide?
The InChIKey is CEZOLHZJYFTCEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO4S2/c1-15(2)17-7-3-6-16(12-17)14-26-19-9-4-8-18(13-19)21(23)22-28(24,25)20-10-5-11-27-20/h3-13,15H,14H2,1-2H3,(H,22,23).
What are the key properties of 3-[(3-propan-2-ylphenyl)methoxy]-N-thiophen-2-ylsulfonylbenzamide?
3-[(3-propan-2-ylphenyl)methoxy]-N-thiophen-2-ylsulfonylbenzamide has a molecular weight of 415.54 g/mol, XLogP of 4.57, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-propan-2-ylphenyl)methoxy]-N-thiophen-2-ylsulfonylbenzamide is sourced from PubChem (CID 45488090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).