(3S,4R)-N-tert-butyl-1,1-dioxo-4-(4-propan-2-ylphenyl)sulfonylthiolan-3-amine

C17H27NO4S2 — CID 39774642

IUPAC(3S,4R)-N-tert-butyl-1,1-dioxo-4-(4-propan-2-ylphenyl)sulfonylthiolan-3-amine
SMILESCC(C)c1ccc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2NC(C)(C)C)cc1
InChIInChI=1S/C17H27NO4S2/c1-12(2)13-6-8-14(9-7-13)24(21,22)16-11-23(19,20)10-15(16)18-17(3,4)5/h6-9,12,15-16,18H,10-11H2,1-5H3/t15-,16-/m0/s1
InChIKeyGYWMCLBJRHBULD-HOTGVXAUSA-N
MW373.54 g/mol
LogP2.14
Rot. Bonds4

About (3S,4R)-N-tert-butyl-1,1-dioxo-4-(4-propan-2-ylphenyl)sulfonylthiolan-3-amine

(3S,4R)-N-tert-butyl-1,1-dioxo-4-(4-propan-2-ylphenyl)sulfonylthiolan-3-amine (PubChem CID 39774642) has the molecular formula C17H27NO4S2 and a molecular weight of 373.54 g/mol. Its IUPAC name is (3S,4R)-N-tert-butyl-1,1-dioxo-4-(4-propan-2-ylphenyl)sulfonylthiolan-3-amine.

Molecular Properties

Compound Name(3S,4R)-N-tert-butyl-1,1-dioxo-4-(4-propan-2-ylphenyl)sulfonylthiolan-3-amine
PubChem CID39774642
Molecular FormulaC17H27NO4S2
Molecular Weight373.54 g/mol
Exact Mass373.14
IUPAC Name(3S,4R)-N-tert-butyl-1,1-dioxo-4-(4-propan-2-ylphenyl)sulfonylthiolan-3-amine
SMILESCC(C)c1ccc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2NC(C)(C)C)cc1
InChIInChI=1S/C17H27NO4S2/c1-12(2)13-6-8-14(9-7-13)24(21,22)16-11-23(19,20)10-15(16)18-17(3,4)5/h6-9,12,15-16,18H,10-11H2,1-5H3/t15-,16-/m0/s1
InChIKeyGYWMCLBJRHBULD-HOTGVXAUSA-N
XLogP2.14
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.54
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-N-tert-butyl-1,1-dioxo-4-(4-propan-2-ylphenyl)sulfonylthiolan-3-amine?
The IUPAC name of (3S,4R)-N-tert-butyl-1,1-dioxo-4-(4-propan-2-ylphenyl)sulfonylthiolan-3-amine (CID 39774642) is (3S,4R)-N-tert-butyl-1,1-dioxo-4-(4-propan-2-ylphenyl)sulfonylthiolan-3-amine.
What is the SMILES notation for (3S,4R)-N-tert-butyl-1,1-dioxo-4-(4-propan-2-ylphenyl)sulfonylthiolan-3-amine?
The canonical SMILES for (3S,4R)-N-tert-butyl-1,1-dioxo-4-(4-propan-2-ylphenyl)sulfonylthiolan-3-amine is CC(C)c1ccc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2NC(C)(C)C)cc1.
What is the InChIKey of (3S,4R)-N-tert-butyl-1,1-dioxo-4-(4-propan-2-ylphenyl)sulfonylthiolan-3-amine?
The InChIKey is GYWMCLBJRHBULD-HOTGVXAUSA-N. The full InChI is InChI=1S/C17H27NO4S2/c1-12(2)13-6-8-14(9-7-13)24(21,22)16-11-23(19,20)10-15(16)18-17(3,4)5/h6-9,12,15-16,18H,10-11H2,1-5H3/t15-,16-/m0/s1.
What are the key properties of (3S,4R)-N-tert-butyl-1,1-dioxo-4-(4-propan-2-ylphenyl)sulfonylthiolan-3-amine?
(3S,4R)-N-tert-butyl-1,1-dioxo-4-(4-propan-2-ylphenyl)sulfonylthiolan-3-amine has a molecular weight of 373.54 g/mol, XLogP of 2.14, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-N-tert-butyl-1,1-dioxo-4-(4-propan-2-ylphenyl)sulfonylthiolan-3-amine is sourced from PubChem (CID 39774642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).