[6-[(2-chloro-6-methylphenyl)sulfonylmethyl]-2-pyridinyl]-(3,4-dihydro-2H-quinolin-1-yl)methanone

C23H21ClN2O3S — CID 58211208

IUPAC[6-[(2-chloro-6-methylphenyl)sulfonylmethyl]-2-pyridinyl]-(3,4-dihydro-2H-quinolin-1-yl)methanone
SMILESCc1cccc(Cl)c1S(=O)(=O)Cc1cccc(C(=O)N2CCCc3ccccc32)n1
InChIInChI=1S/C23H21ClN2O3S/c1-16-7-4-11-19(24)22(16)30(28,29)15-18-10-5-12-20(25-18)23(27)26-14-6-9-17-8-2-3-13-21(17)26/h2-5,7-8,10-13H,6,9,14-15H2,1H3
InChIKeyMNKJEEVYJRAOGJ-UHFFFAOYSA-N
MW440.95 g/mol
LogP4.61
Rot. Bonds4

About [6-[(2-chloro-6-methylphenyl)sulfonylmethyl]-2-pyridinyl]-(3,4-dihydro-2H-quinolin-1-yl)methanone

[6-[(2-chloro-6-methylphenyl)sulfonylmethyl]-2-pyridinyl]-(3,4-dihydro-2H-quinolin-1-yl)methanone (PubChem CID 58211208) has the molecular formula C23H21ClN2O3S and a molecular weight of 440.95 g/mol. Its IUPAC name is [6-[(2-chloro-6-methylphenyl)sulfonylmethyl]-2-pyridinyl]-(3,4-dihydro-2H-quinolin-1-yl)methanone.

Molecular Properties

Compound Name[6-[(2-chloro-6-methylphenyl)sulfonylmethyl]-2-pyridinyl]-(3,4-dihydro-2H-quinolin-1-yl)methanone
PubChem CID58211208
Molecular FormulaC23H21ClN2O3S
Molecular Weight440.95 g/mol
Exact Mass440.10
IUPAC Name[6-[(2-chloro-6-methylphenyl)sulfonylmethyl]-2-pyridinyl]-(3,4-dihydro-2H-quinolin-1-yl)methanone
SMILESCc1cccc(Cl)c1S(=O)(=O)Cc1cccc(C(=O)N2CCCc3ccccc32)n1
InChIInChI=1S/C23H21ClN2O3S/c1-16-7-4-11-19(24)22(16)30(28,29)15-18-10-5-12-20(25-18)23(27)26-14-6-9-17-8-2-3-13-21(17)26/h2-5,7-8,10-13H,6,9,14-15H2,1H3
InChIKeyMNKJEEVYJRAOGJ-UHFFFAOYSA-N
XLogP4.61
TPSA67.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.95
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [6-[(2-chloro-6-methylphenyl)sulfonylmethyl]-2-pyridinyl]-(3,4-dihydro-2H-quinolin-1-yl)methanone?
The IUPAC name of [6-[(2-chloro-6-methylphenyl)sulfonylmethyl]-2-pyridinyl]-(3,4-dihydro-2H-quinolin-1-yl)methanone (CID 58211208) is [6-[(2-chloro-6-methylphenyl)sulfonylmethyl]-2-pyridinyl]-(3,4-dihydro-2H-quinolin-1-yl)methanone.
What is the SMILES notation for [6-[(2-chloro-6-methylphenyl)sulfonylmethyl]-2-pyridinyl]-(3,4-dihydro-2H-quinolin-1-yl)methanone?
The canonical SMILES for [6-[(2-chloro-6-methylphenyl)sulfonylmethyl]-2-pyridinyl]-(3,4-dihydro-2H-quinolin-1-yl)methanone is Cc1cccc(Cl)c1S(=O)(=O)Cc1cccc(C(=O)N2CCCc3ccccc32)n1.
What is the InChIKey of [6-[(2-chloro-6-methylphenyl)sulfonylmethyl]-2-pyridinyl]-(3,4-dihydro-2H-quinolin-1-yl)methanone?
The InChIKey is MNKJEEVYJRAOGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN2O3S/c1-16-7-4-11-19(24)22(16)30(28,29)15-18-10-5-12-20(25-18)23(27)26-14-6-9-17-8-2-3-13-21(17)26/h2-5,7-8,10-13H,6,9,14-15H2,1H3.
What are the key properties of [6-[(2-chloro-6-methylphenyl)sulfonylmethyl]-2-pyridinyl]-(3,4-dihydro-2H-quinolin-1-yl)methanone?
[6-[(2-chloro-6-methylphenyl)sulfonylmethyl]-2-pyridinyl]-(3,4-dihydro-2H-quinolin-1-yl)methanone has a molecular weight of 440.95 g/mol, XLogP of 4.61, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(2-chloro-6-methylphenyl)sulfonylmethyl]-2-pyridinyl]-(3,4-dihydro-2H-quinolin-1-yl)methanone is sourced from PubChem (CID 58211208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).