(2R,4S)-4-benzyl-5,5-dimethyl-3-(4-methylphenyl)sulfonyloxathiazolidine 2-oxide

C18H21NO4S2 — CID 135077693

IUPAC(2R,4S)-4-benzyl-5,5-dimethyl-3-(4-methylphenyl)sulfonyloxathiazolidine 2-oxide
SMILESCc1ccc(S(=O)(=O)N2[C@@H](Cc3ccccc3)C(C)(C)O[S@]2=O)cc1
InChIInChI=1S/C18H21NO4S2/c1-14-9-11-16(12-10-14)25(21,22)19-17(18(2,3)23-24(19)20)13-15-7-5-4-6-8-15/h4-12,17H,13H2,1-3H3/t17-,24+/m0/s1
InChIKeyZLGYCROZPNZYET-BXKMTCNYSA-N
MW379.50 g/mol
LogP2.98
Rot. Bonds4

About (2R,4S)-4-benzyl-5,5-dimethyl-3-(4-methylphenyl)sulfonyloxathiazolidine 2-oxide

(2R,4S)-4-benzyl-5,5-dimethyl-3-(4-methylphenyl)sulfonyloxathiazolidine 2-oxide (PubChem CID 135077693) has the molecular formula C18H21NO4S2 and a molecular weight of 379.50 g/mol. Its IUPAC name is (2R,4S)-4-benzyl-5,5-dimethyl-3-(4-methylphenyl)sulfonyloxathiazolidine 2-oxide.

Molecular Properties

Compound Name(2R,4S)-4-benzyl-5,5-dimethyl-3-(4-methylphenyl)sulfonyloxathiazolidine 2-oxide
PubChem CID135077693
Molecular FormulaC18H21NO4S2
Molecular Weight379.50 g/mol
Exact Mass379.09
IUPAC Name(2R,4S)-4-benzyl-5,5-dimethyl-3-(4-methylphenyl)sulfonyloxathiazolidine 2-oxide
SMILESCc1ccc(S(=O)(=O)N2[C@@H](Cc3ccccc3)C(C)(C)O[S@]2=O)cc1
InChIInChI=1S/C18H21NO4S2/c1-14-9-11-16(12-10-14)25(21,22)19-17(18(2,3)23-24(19)20)13-15-7-5-4-6-8-15/h4-12,17H,13H2,1-3H3/t17-,24+/m0/s1
InChIKeyZLGYCROZPNZYET-BXKMTCNYSA-N
XLogP2.98
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.50
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R,4S)-4-benzyl-5,5-dimethyl-3-(4-methylphenyl)sulfonyloxathiazolidine 2-oxide?
The IUPAC name of (2R,4S)-4-benzyl-5,5-dimethyl-3-(4-methylphenyl)sulfonyloxathiazolidine 2-oxide (CID 135077693) is (2R,4S)-4-benzyl-5,5-dimethyl-3-(4-methylphenyl)sulfonyloxathiazolidine 2-oxide.
What is the SMILES notation for (2R,4S)-4-benzyl-5,5-dimethyl-3-(4-methylphenyl)sulfonyloxathiazolidine 2-oxide?
The canonical SMILES for (2R,4S)-4-benzyl-5,5-dimethyl-3-(4-methylphenyl)sulfonyloxathiazolidine 2-oxide is Cc1ccc(S(=O)(=O)N2[C@@H](Cc3ccccc3)C(C)(C)O[S@]2=O)cc1.
What is the InChIKey of (2R,4S)-4-benzyl-5,5-dimethyl-3-(4-methylphenyl)sulfonyloxathiazolidine 2-oxide?
The InChIKey is ZLGYCROZPNZYET-BXKMTCNYSA-N. The full InChI is InChI=1S/C18H21NO4S2/c1-14-9-11-16(12-10-14)25(21,22)19-17(18(2,3)23-24(19)20)13-15-7-5-4-6-8-15/h4-12,17H,13H2,1-3H3/t17-,24+/m0/s1.
What are the key properties of (2R,4S)-4-benzyl-5,5-dimethyl-3-(4-methylphenyl)sulfonyloxathiazolidine 2-oxide?
(2R,4S)-4-benzyl-5,5-dimethyl-3-(4-methylphenyl)sulfonyloxathiazolidine 2-oxide has a molecular weight of 379.50 g/mol, XLogP of 2.98, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-4-benzyl-5,5-dimethyl-3-(4-methylphenyl)sulfonyloxathiazolidine 2-oxide is sourced from PubChem (CID 135077693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).