[1-(4-methylphenyl)sulfonylcyclopropyl]-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methanone

C22H23NO3S — CID 22429104

IUPAC[1-(4-methylphenyl)sulfonylcyclopropyl]-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methanone
SMILESCc1ccc(S(=O)(=O)C2(C(=O)N3CC=C(c4ccccc4)CC3)CC2)cc1
InChIInChI=1S/C22H23NO3S/c1-17-7-9-20(10-8-17)27(25,26)22(13-14-22)21(24)23-15-11-19(12-16-23)18-5-3-2-4-6-18/h2-11H,12-16H2,1H3
InChIKeyYIEDQQJHCSPTRC-UHFFFAOYSA-N
MW381.50 g/mol
LogP3.62
Rot. Bonds4

About [1-(4-methylphenyl)sulfonylcyclopropyl]-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methanone

[1-(4-methylphenyl)sulfonylcyclopropyl]-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methanone (PubChem CID 22429104) has the molecular formula C22H23NO3S and a molecular weight of 381.50 g/mol. Its IUPAC name is [1-(4-methylphenyl)sulfonylcyclopropyl]-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methanone.

Molecular Properties

Compound Name[1-(4-methylphenyl)sulfonylcyclopropyl]-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methanone
PubChem CID22429104
Molecular FormulaC22H23NO3S
Molecular Weight381.50 g/mol
Exact Mass381.14
IUPAC Name[1-(4-methylphenyl)sulfonylcyclopropyl]-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methanone
SMILESCc1ccc(S(=O)(=O)C2(C(=O)N3CC=C(c4ccccc4)CC3)CC2)cc1
InChIInChI=1S/C22H23NO3S/c1-17-7-9-20(10-8-17)27(25,26)22(13-14-22)21(24)23-15-11-19(12-16-23)18-5-3-2-4-6-18/h2-11H,12-16H2,1H3
InChIKeyYIEDQQJHCSPTRC-UHFFFAOYSA-N
XLogP3.62
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.50
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [1-(4-methylphenyl)sulfonylcyclopropyl]-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methanone?
The IUPAC name of [1-(4-methylphenyl)sulfonylcyclopropyl]-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methanone (CID 22429104) is [1-(4-methylphenyl)sulfonylcyclopropyl]-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methanone.
What is the SMILES notation for [1-(4-methylphenyl)sulfonylcyclopropyl]-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methanone?
The canonical SMILES for [1-(4-methylphenyl)sulfonylcyclopropyl]-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methanone is Cc1ccc(S(=O)(=O)C2(C(=O)N3CC=C(c4ccccc4)CC3)CC2)cc1.
What is the InChIKey of [1-(4-methylphenyl)sulfonylcyclopropyl]-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methanone?
The InChIKey is YIEDQQJHCSPTRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO3S/c1-17-7-9-20(10-8-17)27(25,26)22(13-14-22)21(24)23-15-11-19(12-16-23)18-5-3-2-4-6-18/h2-11H,12-16H2,1H3.
What are the key properties of [1-(4-methylphenyl)sulfonylcyclopropyl]-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methanone?
[1-(4-methylphenyl)sulfonylcyclopropyl]-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methanone has a molecular weight of 381.50 g/mol, XLogP of 3.62, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-methylphenyl)sulfonylcyclopropyl]-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methanone is sourced from PubChem (CID 22429104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).