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

C18H18ClNO3S — CID 135063637

IUPAC(4-chlorophenyl)-[(2S,4S)-4-methyl-1-(4-methylphenyl)sulfonylazetidin-2-yl]methanone
SMILESCc1ccc(S(=O)(=O)N2[C@@H](C)C[C@H]2C(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C18H18ClNO3S/c1-12-3-9-16(10-4-12)24(22,23)20-13(2)11-17(20)18(21)14-5-7-15(19)8-6-14/h3-10,13,17H,11H2,1-2H3/t13-,17-/m0/s1
InChIKeyQBDCYMVBCJWGEO-GUYCJALGSA-N
MW363.87 g/mol
LogP3.68
Rot. Bonds4

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

(4-chlorophenyl)-[(2S,4S)-4-methyl-1-(4-methylphenyl)sulfonylazetidin-2-yl]methanone (PubChem CID 135063637) has the molecular formula C18H18ClNO3S and a molecular weight of 363.87 g/mol. Its IUPAC name is (4-chlorophenyl)-[(2S,4S)-4-methyl-1-(4-methylphenyl)sulfonylazetidin-2-yl]methanone.

Molecular Properties

Compound Name(4-chlorophenyl)-[(2S,4S)-4-methyl-1-(4-methylphenyl)sulfonylazetidin-2-yl]methanone
PubChem CID135063637
Molecular FormulaC18H18ClNO3S
Molecular Weight363.87 g/mol
Exact Mass363.07
IUPAC Name(4-chlorophenyl)-[(2S,4S)-4-methyl-1-(4-methylphenyl)sulfonylazetidin-2-yl]methanone
SMILESCc1ccc(S(=O)(=O)N2[C@@H](C)C[C@H]2C(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C18H18ClNO3S/c1-12-3-9-16(10-4-12)24(22,23)20-13(2)11-17(20)18(21)14-5-7-15(19)8-6-14/h3-10,13,17H,11H2,1-2H3/t13-,17-/m0/s1
InChIKeyQBDCYMVBCJWGEO-GUYCJALGSA-N
XLogP3.68
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.87
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)-[(2S,4S)-4-methyl-1-(4-methylphenyl)sulfonylazetidin-2-yl]methanone?
The IUPAC name of (4-chlorophenyl)-[(2S,4S)-4-methyl-1-(4-methylphenyl)sulfonylazetidin-2-yl]methanone (CID 135063637) is (4-chlorophenyl)-[(2S,4S)-4-methyl-1-(4-methylphenyl)sulfonylazetidin-2-yl]methanone.
What is the SMILES notation for (4-chlorophenyl)-[(2S,4S)-4-methyl-1-(4-methylphenyl)sulfonylazetidin-2-yl]methanone?
The canonical SMILES for (4-chlorophenyl)-[(2S,4S)-4-methyl-1-(4-methylphenyl)sulfonylazetidin-2-yl]methanone is Cc1ccc(S(=O)(=O)N2[C@@H](C)C[C@H]2C(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of (4-chlorophenyl)-[(2S,4S)-4-methyl-1-(4-methylphenyl)sulfonylazetidin-2-yl]methanone?
The InChIKey is QBDCYMVBCJWGEO-GUYCJALGSA-N. The full InChI is InChI=1S/C18H18ClNO3S/c1-12-3-9-16(10-4-12)24(22,23)20-13(2)11-17(20)18(21)14-5-7-15(19)8-6-14/h3-10,13,17H,11H2,1-2H3/t13-,17-/m0/s1.
What are the key properties of (4-chlorophenyl)-[(2S,4S)-4-methyl-1-(4-methylphenyl)sulfonylazetidin-2-yl]methanone?
(4-chlorophenyl)-[(2S,4S)-4-methyl-1-(4-methylphenyl)sulfonylazetidin-2-yl]methanone has a molecular weight of 363.87 g/mol, XLogP of 3.68, 4 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-methyl-1-(4-methylphenyl)sulfonylazetidin-2-yl]methanone is sourced from PubChem (CID 135063637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).