(3S)-3-butyl-5-(4-chlorophenyl)-3-(iodomethyl)-1-(4-methylphenyl)sulfonyl-2,6-dihydropyridine

C23H27ClINO2S — CID 162405741

IUPAC(3S)-3-butyl-5-(4-chlorophenyl)-3-(iodomethyl)-1-(4-methylphenyl)sulfonyl-2,6-dihydropyridine
SMILESCCCC[C@]1(CI)C=C(c2ccc(Cl)cc2)CN(S(=O)(=O)c2ccc(C)cc2)C1
InChIInChI=1S/C23H27ClINO2S/c1-3-4-13-23(16-25)14-20(19-7-9-21(24)10-8-19)15-26(17-23)29(27,28)22-11-5-18(2)6-12-22/h5-12,14H,3-4,13,15-17H2,1-2H3/t23-/m1/s1
InChIKeyTYJYHXBCGKWQDB-HSZRJFAPSA-N
MW543.90 g/mol
LogP6.35
Rot. Bonds7

About (3S)-3-butyl-5-(4-chlorophenyl)-3-(iodomethyl)-1-(4-methylphenyl)sulfonyl-2,6-dihydropyridine

(3S)-3-butyl-5-(4-chlorophenyl)-3-(iodomethyl)-1-(4-methylphenyl)sulfonyl-2,6-dihydropyridine (PubChem CID 162405741) has the molecular formula C23H27ClINO2S and a molecular weight of 543.90 g/mol. Its IUPAC name is (3S)-3-butyl-5-(4-chlorophenyl)-3-(iodomethyl)-1-(4-methylphenyl)sulfonyl-2,6-dihydropyridine.

Molecular Properties

Compound Name(3S)-3-butyl-5-(4-chlorophenyl)-3-(iodomethyl)-1-(4-methylphenyl)sulfonyl-2,6-dihydropyridine
PubChem CID162405741
Molecular FormulaC23H27ClINO2S
Molecular Weight543.90 g/mol
Exact Mass543.05
IUPAC Name(3S)-3-butyl-5-(4-chlorophenyl)-3-(iodomethyl)-1-(4-methylphenyl)sulfonyl-2,6-dihydropyridine
SMILESCCCC[C@]1(CI)C=C(c2ccc(Cl)cc2)CN(S(=O)(=O)c2ccc(C)cc2)C1
InChIInChI=1S/C23H27ClINO2S/c1-3-4-13-23(16-25)14-20(19-7-9-21(24)10-8-19)15-26(17-23)29(27,28)22-11-5-18(2)6-12-22/h5-12,14H,3-4,13,15-17H2,1-2H3/t23-/m1/s1
InChIKeyTYJYHXBCGKWQDB-HSZRJFAPSA-N
XLogP6.35
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.90
LogP ≤ 56.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-butyl-5-(4-chlorophenyl)-3-(iodomethyl)-1-(4-methylphenyl)sulfonyl-2,6-dihydropyridine?
The IUPAC name of (3S)-3-butyl-5-(4-chlorophenyl)-3-(iodomethyl)-1-(4-methylphenyl)sulfonyl-2,6-dihydropyridine (CID 162405741) is (3S)-3-butyl-5-(4-chlorophenyl)-3-(iodomethyl)-1-(4-methylphenyl)sulfonyl-2,6-dihydropyridine.
What is the SMILES notation for (3S)-3-butyl-5-(4-chlorophenyl)-3-(iodomethyl)-1-(4-methylphenyl)sulfonyl-2,6-dihydropyridine?
The canonical SMILES for (3S)-3-butyl-5-(4-chlorophenyl)-3-(iodomethyl)-1-(4-methylphenyl)sulfonyl-2,6-dihydropyridine is CCCC[C@]1(CI)C=C(c2ccc(Cl)cc2)CN(S(=O)(=O)c2ccc(C)cc2)C1.
What is the InChIKey of (3S)-3-butyl-5-(4-chlorophenyl)-3-(iodomethyl)-1-(4-methylphenyl)sulfonyl-2,6-dihydropyridine?
The InChIKey is TYJYHXBCGKWQDB-HSZRJFAPSA-N. The full InChI is InChI=1S/C23H27ClINO2S/c1-3-4-13-23(16-25)14-20(19-7-9-21(24)10-8-19)15-26(17-23)29(27,28)22-11-5-18(2)6-12-22/h5-12,14H,3-4,13,15-17H2,1-2H3/t23-/m1/s1.
What are the key properties of (3S)-3-butyl-5-(4-chlorophenyl)-3-(iodomethyl)-1-(4-methylphenyl)sulfonyl-2,6-dihydropyridine?
(3S)-3-butyl-5-(4-chlorophenyl)-3-(iodomethyl)-1-(4-methylphenyl)sulfonyl-2,6-dihydropyridine has a molecular weight of 543.90 g/mol, XLogP of 6.35, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-butyl-5-(4-chlorophenyl)-3-(iodomethyl)-1-(4-methylphenyl)sulfonyl-2,6-dihydropyridine is sourced from PubChem (CID 162405741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).