4-cyclopentyl-N-[(E)-4-methylsulfonylbut-3-en-2-yl]-2-phenoxybenzamide

C23H27NO4S — CID 174200852

IUPAC4-cyclopentyl-N-[(E)-4-methylsulfonylbut-3-en-2-yl]-2-phenoxybenzamide
SMILESCC(/C=C/S(C)(=O)=O)NC(=O)c1ccc(C2CCCC2)cc1Oc1ccccc1
InChIInChI=1S/C23H27NO4S/c1-17(14-15-29(2,26)27)24-23(25)21-13-12-19(18-8-6-7-9-18)16-22(21)28-20-10-4-3-5-11-20/h3-5,10-18H,6-9H2,1-2H3,(H,24,25)/b15-14+
InChIKeyQJWOHMJQGCMQFF-CCEZHUSRSA-N
MW413.54 g/mol
LogP4.81
Rot. Bonds7

About 4-cyclopentyl-N-[(E)-4-methylsulfonylbut-3-en-2-yl]-2-phenoxybenzamide

4-cyclopentyl-N-[(E)-4-methylsulfonylbut-3-en-2-yl]-2-phenoxybenzamide (PubChem CID 174200852) has the molecular formula C23H27NO4S and a molecular weight of 413.54 g/mol. Its IUPAC name is 4-cyclopentyl-N-[(E)-4-methylsulfonylbut-3-en-2-yl]-2-phenoxybenzamide.

Molecular Properties

Compound Name4-cyclopentyl-N-[(E)-4-methylsulfonylbut-3-en-2-yl]-2-phenoxybenzamide
PubChem CID174200852
Molecular FormulaC23H27NO4S
Molecular Weight413.54 g/mol
Exact Mass413.17
IUPAC Name4-cyclopentyl-N-[(E)-4-methylsulfonylbut-3-en-2-yl]-2-phenoxybenzamide
SMILESCC(/C=C/S(C)(=O)=O)NC(=O)c1ccc(C2CCCC2)cc1Oc1ccccc1
InChIInChI=1S/C23H27NO4S/c1-17(14-15-29(2,26)27)24-23(25)21-13-12-19(18-8-6-7-9-18)16-22(21)28-20-10-4-3-5-11-20/h3-5,10-18H,6-9H2,1-2H3,(H,24,25)/b15-14+
InChIKeyQJWOHMJQGCMQFF-CCEZHUSRSA-N
XLogP4.81
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.54
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-cyclopentyl-N-[(E)-4-methylsulfonylbut-3-en-2-yl]-2-phenoxybenzamide?
The IUPAC name of 4-cyclopentyl-N-[(E)-4-methylsulfonylbut-3-en-2-yl]-2-phenoxybenzamide (CID 174200852) is 4-cyclopentyl-N-[(E)-4-methylsulfonylbut-3-en-2-yl]-2-phenoxybenzamide.
What is the SMILES notation for 4-cyclopentyl-N-[(E)-4-methylsulfonylbut-3-en-2-yl]-2-phenoxybenzamide?
The canonical SMILES for 4-cyclopentyl-N-[(E)-4-methylsulfonylbut-3-en-2-yl]-2-phenoxybenzamide is CC(/C=C/S(C)(=O)=O)NC(=O)c1ccc(C2CCCC2)cc1Oc1ccccc1.
What is the InChIKey of 4-cyclopentyl-N-[(E)-4-methylsulfonylbut-3-en-2-yl]-2-phenoxybenzamide?
The InChIKey is QJWOHMJQGCMQFF-CCEZHUSRSA-N. The full InChI is InChI=1S/C23H27NO4S/c1-17(14-15-29(2,26)27)24-23(25)21-13-12-19(18-8-6-7-9-18)16-22(21)28-20-10-4-3-5-11-20/h3-5,10-18H,6-9H2,1-2H3,(H,24,25)/b15-14+.
What are the key properties of 4-cyclopentyl-N-[(E)-4-methylsulfonylbut-3-en-2-yl]-2-phenoxybenzamide?
4-cyclopentyl-N-[(E)-4-methylsulfonylbut-3-en-2-yl]-2-phenoxybenzamide has a molecular weight of 413.54 g/mol, XLogP of 4.81, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopentyl-N-[(E)-4-methylsulfonylbut-3-en-2-yl]-2-phenoxybenzamide is sourced from PubChem (CID 174200852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).