4-[1-(4-chlorophenyl)-2-(4-methylphenyl)sulfonyl-2-naphthalen-2-ylethyl]morpholine

C29H28ClNO3S — CID 44890531

IUPAC4-[1-(4-chlorophenyl)-2-(4-methylphenyl)sulfonyl-2-naphthalen-2-ylethyl]morpholine
SMILESCc1ccc(S(=O)(=O)C(c2ccc3ccccc3c2)C(c2ccc(Cl)cc2)N2CCOCC2)cc1
InChIInChI=1S/C29H28ClNO3S/c1-21-6-14-27(15-7-21)35(32,33)29(25-9-8-22-4-2-3-5-24(22)20-25)28(31-16-18-34-19-17-31)23-10-12-26(30)13-11-23/h2-15,20,28-29H,16-19H2,1H3
InChIKeyGHQNIAISRBFWBQ-UHFFFAOYSA-N
MW506.07 g/mol
LogP6.39
Rot. Bonds6

About 4-[1-(4-chlorophenyl)-2-(4-methylphenyl)sulfonyl-2-naphthalen-2-ylethyl]morpholine

4-[1-(4-chlorophenyl)-2-(4-methylphenyl)sulfonyl-2-naphthalen-2-ylethyl]morpholine (PubChem CID 44890531) has the molecular formula C29H28ClNO3S and a molecular weight of 506.07 g/mol. Its IUPAC name is 4-[1-(4-chlorophenyl)-2-(4-methylphenyl)sulfonyl-2-naphthalen-2-ylethyl]morpholine.

Molecular Properties

Compound Name4-[1-(4-chlorophenyl)-2-(4-methylphenyl)sulfonyl-2-naphthalen-2-ylethyl]morpholine
PubChem CID44890531
Molecular FormulaC29H28ClNO3S
Molecular Weight506.07 g/mol
Exact Mass505.15
IUPAC Name4-[1-(4-chlorophenyl)-2-(4-methylphenyl)sulfonyl-2-naphthalen-2-ylethyl]morpholine
SMILESCc1ccc(S(=O)(=O)C(c2ccc3ccccc3c2)C(c2ccc(Cl)cc2)N2CCOCC2)cc1
InChIInChI=1S/C29H28ClNO3S/c1-21-6-14-27(15-7-21)35(32,33)29(25-9-8-22-4-2-3-5-24(22)20-25)28(31-16-18-34-19-17-31)23-10-12-26(30)13-11-23/h2-15,20,28-29H,16-19H2,1H3
InChIKeyGHQNIAISRBFWBQ-UHFFFAOYSA-N
XLogP6.39
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.07
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(4-chlorophenyl)-2-(4-methylphenyl)sulfonyl-2-naphthalen-2-ylethyl]morpholine?
The IUPAC name of 4-[1-(4-chlorophenyl)-2-(4-methylphenyl)sulfonyl-2-naphthalen-2-ylethyl]morpholine (CID 44890531) is 4-[1-(4-chlorophenyl)-2-(4-methylphenyl)sulfonyl-2-naphthalen-2-ylethyl]morpholine.
What is the SMILES notation for 4-[1-(4-chlorophenyl)-2-(4-methylphenyl)sulfonyl-2-naphthalen-2-ylethyl]morpholine?
The canonical SMILES for 4-[1-(4-chlorophenyl)-2-(4-methylphenyl)sulfonyl-2-naphthalen-2-ylethyl]morpholine is Cc1ccc(S(=O)(=O)C(c2ccc3ccccc3c2)C(c2ccc(Cl)cc2)N2CCOCC2)cc1.
What is the InChIKey of 4-[1-(4-chlorophenyl)-2-(4-methylphenyl)sulfonyl-2-naphthalen-2-ylethyl]morpholine?
The InChIKey is GHQNIAISRBFWBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28ClNO3S/c1-21-6-14-27(15-7-21)35(32,33)29(25-9-8-22-4-2-3-5-24(22)20-25)28(31-16-18-34-19-17-31)23-10-12-26(30)13-11-23/h2-15,20,28-29H,16-19H2,1H3.
What are the key properties of 4-[1-(4-chlorophenyl)-2-(4-methylphenyl)sulfonyl-2-naphthalen-2-ylethyl]morpholine?
4-[1-(4-chlorophenyl)-2-(4-methylphenyl)sulfonyl-2-naphthalen-2-ylethyl]morpholine has a molecular weight of 506.07 g/mol, XLogP of 6.39, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-chlorophenyl)-2-(4-methylphenyl)sulfonyl-2-naphthalen-2-ylethyl]morpholine is sourced from PubChem (CID 44890531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).