1-(4-methylphenyl)-N-(7-oxo-6-propyl-5,6,8,9-tetrahydrobenzo[7]annulen-2-yl)methanesulfonamide

C22H27NO3S — CID 123422201

IUPAC1-(4-methylphenyl)-N-(7-oxo-6-propyl-5,6,8,9-tetrahydrobenzo[7]annulen-2-yl)methanesulfonamide
SMILESCCCC1Cc2ccc(NS(=O)(=O)Cc3ccc(C)cc3)cc2CCC1=O
InChIInChI=1S/C22H27NO3S/c1-3-4-20-13-18-9-11-21(14-19(18)10-12-22(20)24)23-27(25,26)15-17-7-5-16(2)6-8-17/h5-9,11,14,20,23H,3-4,10,12-13,15H2,1-2H3
InChIKeyHUHIWYJPAQRWJZ-UHFFFAOYSA-N
MW385.53 g/mol
LogP4.41
Rot. Bonds6

About 1-(4-methylphenyl)-N-(7-oxo-6-propyl-5,6,8,9-tetrahydrobenzo[7]annulen-2-yl)methanesulfonamide

1-(4-methylphenyl)-N-(7-oxo-6-propyl-5,6,8,9-tetrahydrobenzo[7]annulen-2-yl)methanesulfonamide (PubChem CID 123422201) has the molecular formula C22H27NO3S and a molecular weight of 385.53 g/mol. Its IUPAC name is 1-(4-methylphenyl)-N-(7-oxo-6-propyl-5,6,8,9-tetrahydrobenzo[7]annulen-2-yl)methanesulfonamide.

Molecular Properties

Compound Name1-(4-methylphenyl)-N-(7-oxo-6-propyl-5,6,8,9-tetrahydrobenzo[7]annulen-2-yl)methanesulfonamide
PubChem CID123422201
Molecular FormulaC22H27NO3S
Molecular Weight385.53 g/mol
Exact Mass385.17
IUPAC Name1-(4-methylphenyl)-N-(7-oxo-6-propyl-5,6,8,9-tetrahydrobenzo[7]annulen-2-yl)methanesulfonamide
SMILESCCCC1Cc2ccc(NS(=O)(=O)Cc3ccc(C)cc3)cc2CCC1=O
InChIInChI=1S/C22H27NO3S/c1-3-4-20-13-18-9-11-21(14-19(18)10-12-22(20)24)23-27(25,26)15-17-7-5-16(2)6-8-17/h5-9,11,14,20,23H,3-4,10,12-13,15H2,1-2H3
InChIKeyHUHIWYJPAQRWJZ-UHFFFAOYSA-N
XLogP4.41
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.53
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-N-(7-oxo-6-propyl-5,6,8,9-tetrahydrobenzo[7]annulen-2-yl)methanesulfonamide?
The IUPAC name of 1-(4-methylphenyl)-N-(7-oxo-6-propyl-5,6,8,9-tetrahydrobenzo[7]annulen-2-yl)methanesulfonamide (CID 123422201) is 1-(4-methylphenyl)-N-(7-oxo-6-propyl-5,6,8,9-tetrahydrobenzo[7]annulen-2-yl)methanesulfonamide.
What is the SMILES notation for 1-(4-methylphenyl)-N-(7-oxo-6-propyl-5,6,8,9-tetrahydrobenzo[7]annulen-2-yl)methanesulfonamide?
The canonical SMILES for 1-(4-methylphenyl)-N-(7-oxo-6-propyl-5,6,8,9-tetrahydrobenzo[7]annulen-2-yl)methanesulfonamide is CCCC1Cc2ccc(NS(=O)(=O)Cc3ccc(C)cc3)cc2CCC1=O.
What is the InChIKey of 1-(4-methylphenyl)-N-(7-oxo-6-propyl-5,6,8,9-tetrahydrobenzo[7]annulen-2-yl)methanesulfonamide?
The InChIKey is HUHIWYJPAQRWJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO3S/c1-3-4-20-13-18-9-11-21(14-19(18)10-12-22(20)24)23-27(25,26)15-17-7-5-16(2)6-8-17/h5-9,11,14,20,23H,3-4,10,12-13,15H2,1-2H3.
What are the key properties of 1-(4-methylphenyl)-N-(7-oxo-6-propyl-5,6,8,9-tetrahydrobenzo[7]annulen-2-yl)methanesulfonamide?
1-(4-methylphenyl)-N-(7-oxo-6-propyl-5,6,8,9-tetrahydrobenzo[7]annulen-2-yl)methanesulfonamide has a molecular weight of 385.53 g/mol, XLogP of 4.41, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-N-(7-oxo-6-propyl-5,6,8,9-tetrahydrobenzo[7]annulen-2-yl)methanesulfonamide is sourced from PubChem (CID 123422201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).