(3R,4S)-4-cyclopropyl-1-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)-3-phenylazetidin-2-one

C23H27NO3S — CID 101161462

IUPAC(3R,4S)-4-cyclopropyl-1-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)-3-phenylazetidin-2-one
SMILESCc1ccc(S(=O)(=O)N2C(=O)[C@](CC(C)C)(c3ccccc3)[C@@H]2C2CC2)cc1
InChIInChI=1S/C23H27NO3S/c1-16(2)15-23(19-7-5-4-6-8-19)21(18-11-12-18)24(22(23)25)28(26,27)20-13-9-17(3)10-14-20/h4-10,13-14,16,18,21H,11-12,15H2,1-3H3/t21-,23+/m0/s1
InChIKeySILRCKCHBLRYFN-JTHBVZDNSA-N
MW397.54 g/mol
LogP4.29
Rot. Bonds6

About (3R,4S)-4-cyclopropyl-1-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)-3-phenylazetidin-2-one

(3R,4S)-4-cyclopropyl-1-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)-3-phenylazetidin-2-one (PubChem CID 101161462) has the molecular formula C23H27NO3S and a molecular weight of 397.54 g/mol. Its IUPAC name is (3R,4S)-4-cyclopropyl-1-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)-3-phenylazetidin-2-one.

Molecular Properties

Compound Name(3R,4S)-4-cyclopropyl-1-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)-3-phenylazetidin-2-one
PubChem CID101161462
Molecular FormulaC23H27NO3S
Molecular Weight397.54 g/mol
Exact Mass397.17
IUPAC Name(3R,4S)-4-cyclopropyl-1-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)-3-phenylazetidin-2-one
SMILESCc1ccc(S(=O)(=O)N2C(=O)[C@](CC(C)C)(c3ccccc3)[C@@H]2C2CC2)cc1
InChIInChI=1S/C23H27NO3S/c1-16(2)15-23(19-7-5-4-6-8-19)21(18-11-12-18)24(22(23)25)28(26,27)20-13-9-17(3)10-14-20/h4-10,13-14,16,18,21H,11-12,15H2,1-3H3/t21-,23+/m0/s1
InChIKeySILRCKCHBLRYFN-JTHBVZDNSA-N
XLogP4.29
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.54
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-cyclopropyl-1-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)-3-phenylazetidin-2-one?
The IUPAC name of (3R,4S)-4-cyclopropyl-1-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)-3-phenylazetidin-2-one (CID 101161462) is (3R,4S)-4-cyclopropyl-1-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)-3-phenylazetidin-2-one.
What is the SMILES notation for (3R,4S)-4-cyclopropyl-1-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)-3-phenylazetidin-2-one?
The canonical SMILES for (3R,4S)-4-cyclopropyl-1-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)-3-phenylazetidin-2-one is Cc1ccc(S(=O)(=O)N2C(=O)[C@](CC(C)C)(c3ccccc3)[C@@H]2C2CC2)cc1.
What is the InChIKey of (3R,4S)-4-cyclopropyl-1-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)-3-phenylazetidin-2-one?
The InChIKey is SILRCKCHBLRYFN-JTHBVZDNSA-N. The full InChI is InChI=1S/C23H27NO3S/c1-16(2)15-23(19-7-5-4-6-8-19)21(18-11-12-18)24(22(23)25)28(26,27)20-13-9-17(3)10-14-20/h4-10,13-14,16,18,21H,11-12,15H2,1-3H3/t21-,23+/m0/s1.
What are the key properties of (3R,4S)-4-cyclopropyl-1-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)-3-phenylazetidin-2-one?
(3R,4S)-4-cyclopropyl-1-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)-3-phenylazetidin-2-one has a molecular weight of 397.54 g/mol, XLogP of 4.29, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-cyclopropyl-1-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)-3-phenylazetidin-2-one is sourced from PubChem (CID 101161462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).