(3S,4R)-4-(4-tert-butylphenyl)sulfonyl-1,1-dioxo-N-prop-2-enylthiolan-3-amine

C17H25NO4S2 — CID 39774655

IUPAC(3S,4R)-4-(4-tert-butylphenyl)sulfonyl-1,1-dioxo-N-prop-2-enylthiolan-3-amine
SMILESC=CCN[C@H]1CS(=O)(=O)C[C@@H]1S(=O)(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C17H25NO4S2/c1-5-10-18-15-11-23(19,20)12-16(15)24(21,22)14-8-6-13(7-9-14)17(2,3)4/h5-9,15-16,18H,1,10-12H2,2-4H3/t15-,16-/m0/s1
InChIKeyAOICIRHPZOSZCJ-HOTGVXAUSA-N
MW371.52 g/mol
LogP1.70
Rot. Bonds5

About (3S,4R)-4-(4-tert-butylphenyl)sulfonyl-1,1-dioxo-N-prop-2-enylthiolan-3-amine

(3S,4R)-4-(4-tert-butylphenyl)sulfonyl-1,1-dioxo-N-prop-2-enylthiolan-3-amine (PubChem CID 39774655) has the molecular formula C17H25NO4S2 and a molecular weight of 371.52 g/mol. Its IUPAC name is (3S,4R)-4-(4-tert-butylphenyl)sulfonyl-1,1-dioxo-N-prop-2-enylthiolan-3-amine.

Molecular Properties

Compound Name(3S,4R)-4-(4-tert-butylphenyl)sulfonyl-1,1-dioxo-N-prop-2-enylthiolan-3-amine
PubChem CID39774655
Molecular FormulaC17H25NO4S2
Molecular Weight371.52 g/mol
Exact Mass371.12
IUPAC Name(3S,4R)-4-(4-tert-butylphenyl)sulfonyl-1,1-dioxo-N-prop-2-enylthiolan-3-amine
SMILESC=CCN[C@H]1CS(=O)(=O)C[C@@H]1S(=O)(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C17H25NO4S2/c1-5-10-18-15-11-23(19,20)12-16(15)24(21,22)14-8-6-13(7-9-14)17(2,3)4/h5-9,15-16,18H,1,10-12H2,2-4H3/t15-,16-/m0/s1
InChIKeyAOICIRHPZOSZCJ-HOTGVXAUSA-N
XLogP1.70
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.52
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-(4-tert-butylphenyl)sulfonyl-1,1-dioxo-N-prop-2-enylthiolan-3-amine?
The IUPAC name of (3S,4R)-4-(4-tert-butylphenyl)sulfonyl-1,1-dioxo-N-prop-2-enylthiolan-3-amine (CID 39774655) is (3S,4R)-4-(4-tert-butylphenyl)sulfonyl-1,1-dioxo-N-prop-2-enylthiolan-3-amine.
What is the SMILES notation for (3S,4R)-4-(4-tert-butylphenyl)sulfonyl-1,1-dioxo-N-prop-2-enylthiolan-3-amine?
The canonical SMILES for (3S,4R)-4-(4-tert-butylphenyl)sulfonyl-1,1-dioxo-N-prop-2-enylthiolan-3-amine is C=CCN[C@H]1CS(=O)(=O)C[C@@H]1S(=O)(=O)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of (3S,4R)-4-(4-tert-butylphenyl)sulfonyl-1,1-dioxo-N-prop-2-enylthiolan-3-amine?
The InChIKey is AOICIRHPZOSZCJ-HOTGVXAUSA-N. The full InChI is InChI=1S/C17H25NO4S2/c1-5-10-18-15-11-23(19,20)12-16(15)24(21,22)14-8-6-13(7-9-14)17(2,3)4/h5-9,15-16,18H,1,10-12H2,2-4H3/t15-,16-/m0/s1.
What are the key properties of (3S,4R)-4-(4-tert-butylphenyl)sulfonyl-1,1-dioxo-N-prop-2-enylthiolan-3-amine?
(3S,4R)-4-(4-tert-butylphenyl)sulfonyl-1,1-dioxo-N-prop-2-enylthiolan-3-amine has a molecular weight of 371.52 g/mol, XLogP of 1.70, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-(4-tert-butylphenyl)sulfonyl-1,1-dioxo-N-prop-2-enylthiolan-3-amine is sourced from PubChem (CID 39774655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).