(4-chlorophenyl)-[(2S,4S)-4-hexyl-1-(4-methylphenyl)sulfonylazetidin-2-yl]methanone

C23H28ClNO3S — CID 135065560

IUPAC(4-chlorophenyl)-[(2S,4S)-4-hexyl-1-(4-methylphenyl)sulfonylazetidin-2-yl]methanone
SMILESCCCCCC[C@H]1C[C@@H](C(=O)c2ccc(Cl)cc2)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C23H28ClNO3S/c1-3-4-5-6-7-20-16-22(23(26)18-10-12-19(24)13-11-18)25(20)29(27,28)21-14-8-17(2)9-15-21/h8-15,20,22H,3-7,16H2,1-2H3/t20-,22-/m0/s1
InChIKeyLVJHFVDKZZLIPN-UNMCSNQZSA-N
MW434.00 g/mol
LogP5.63
Rot. Bonds9

About (4-chlorophenyl)-[(2S,4S)-4-hexyl-1-(4-methylphenyl)sulfonylazetidin-2-yl]methanone

(4-chlorophenyl)-[(2S,4S)-4-hexyl-1-(4-methylphenyl)sulfonylazetidin-2-yl]methanone (PubChem CID 135065560) has the molecular formula C23H28ClNO3S and a molecular weight of 434.00 g/mol. Its IUPAC name is (4-chlorophenyl)-[(2S,4S)-4-hexyl-1-(4-methylphenyl)sulfonylazetidin-2-yl]methanone.

Molecular Properties

Compound Name(4-chlorophenyl)-[(2S,4S)-4-hexyl-1-(4-methylphenyl)sulfonylazetidin-2-yl]methanone
PubChem CID135065560
Molecular FormulaC23H28ClNO3S
Molecular Weight434.00 g/mol
Exact Mass433.15
IUPAC Name(4-chlorophenyl)-[(2S,4S)-4-hexyl-1-(4-methylphenyl)sulfonylazetidin-2-yl]methanone
SMILESCCCCCC[C@H]1C[C@@H](C(=O)c2ccc(Cl)cc2)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C23H28ClNO3S/c1-3-4-5-6-7-20-16-22(23(26)18-10-12-19(24)13-11-18)25(20)29(27,28)21-14-8-17(2)9-15-21/h8-15,20,22H,3-7,16H2,1-2H3/t20-,22-/m0/s1
InChIKeyLVJHFVDKZZLIPN-UNMCSNQZSA-N
XLogP5.63
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.00
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)-[(2S,4S)-4-hexyl-1-(4-methylphenyl)sulfonylazetidin-2-yl]methanone?
The IUPAC name of (4-chlorophenyl)-[(2S,4S)-4-hexyl-1-(4-methylphenyl)sulfonylazetidin-2-yl]methanone (CID 135065560) is (4-chlorophenyl)-[(2S,4S)-4-hexyl-1-(4-methylphenyl)sulfonylazetidin-2-yl]methanone.
What is the SMILES notation for (4-chlorophenyl)-[(2S,4S)-4-hexyl-1-(4-methylphenyl)sulfonylazetidin-2-yl]methanone?
The canonical SMILES for (4-chlorophenyl)-[(2S,4S)-4-hexyl-1-(4-methylphenyl)sulfonylazetidin-2-yl]methanone is CCCCCC[C@H]1C[C@@H](C(=O)c2ccc(Cl)cc2)N1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of (4-chlorophenyl)-[(2S,4S)-4-hexyl-1-(4-methylphenyl)sulfonylazetidin-2-yl]methanone?
The InChIKey is LVJHFVDKZZLIPN-UNMCSNQZSA-N. The full InChI is InChI=1S/C23H28ClNO3S/c1-3-4-5-6-7-20-16-22(23(26)18-10-12-19(24)13-11-18)25(20)29(27,28)21-14-8-17(2)9-15-21/h8-15,20,22H,3-7,16H2,1-2H3/t20-,22-/m0/s1.
What are the key properties of (4-chlorophenyl)-[(2S,4S)-4-hexyl-1-(4-methylphenyl)sulfonylazetidin-2-yl]methanone?
(4-chlorophenyl)-[(2S,4S)-4-hexyl-1-(4-methylphenyl)sulfonylazetidin-2-yl]methanone has a molecular weight of 434.00 g/mol, XLogP of 5.63, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)-[(2S,4S)-4-hexyl-1-(4-methylphenyl)sulfonylazetidin-2-yl]methanone is sourced from PubChem (CID 135065560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).