3-methylsulfonyl-N-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)benzamide

C19H21NO3S — CID 23509709

IUPAC3-methylsulfonyl-N-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)benzamide
SMILESCS(=O)(=O)c1cccc(C(=O)NC2CCCc3ccccc3C2)c1
InChIInChI=1S/C19H21NO3S/c1-24(22,23)18-11-5-9-16(13-18)19(21)20-17-10-4-8-14-6-2-3-7-15(14)12-17/h2-3,5-7,9,11,13,17H,4,8,10,12H2,1H3,(H,20,21)
InChIKeyBLOJMHBIDKPFKF-UHFFFAOYSA-N
MW343.45 g/mol
LogP2.77
Rot. Bonds3

About 3-methylsulfonyl-N-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)benzamide

3-methylsulfonyl-N-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)benzamide (PubChem CID 23509709) has the molecular formula C19H21NO3S and a molecular weight of 343.45 g/mol. Its IUPAC name is 3-methylsulfonyl-N-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)benzamide.

Molecular Properties

Compound Name3-methylsulfonyl-N-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)benzamide
PubChem CID23509709
Molecular FormulaC19H21NO3S
Molecular Weight343.45 g/mol
Exact Mass343.12
IUPAC Name3-methylsulfonyl-N-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)benzamide
SMILESCS(=O)(=O)c1cccc(C(=O)NC2CCCc3ccccc3C2)c1
InChIInChI=1S/C19H21NO3S/c1-24(22,23)18-11-5-9-16(13-18)19(21)20-17-10-4-8-14-6-2-3-7-15(14)12-17/h2-3,5-7,9,11,13,17H,4,8,10,12H2,1H3,(H,20,21)
InChIKeyBLOJMHBIDKPFKF-UHFFFAOYSA-N
XLogP2.77
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methylsulfonyl-N-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)benzamide?
The IUPAC name of 3-methylsulfonyl-N-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)benzamide (CID 23509709) is 3-methylsulfonyl-N-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)benzamide.
What is the SMILES notation for 3-methylsulfonyl-N-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)benzamide?
The canonical SMILES for 3-methylsulfonyl-N-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)benzamide is CS(=O)(=O)c1cccc(C(=O)NC2CCCc3ccccc3C2)c1.
What is the InChIKey of 3-methylsulfonyl-N-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)benzamide?
The InChIKey is BLOJMHBIDKPFKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO3S/c1-24(22,23)18-11-5-9-16(13-18)19(21)20-17-10-4-8-14-6-2-3-7-15(14)12-17/h2-3,5-7,9,11,13,17H,4,8,10,12H2,1H3,(H,20,21).
What are the key properties of 3-methylsulfonyl-N-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)benzamide?
3-methylsulfonyl-N-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)benzamide has a molecular weight of 343.45 g/mol, XLogP of 2.77, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfonyl-N-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)benzamide is sourced from PubChem (CID 23509709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).