(3S,4R)-4-(benzenesulfonyl)-N-cyclopropyl-1,1-dioxothiolan-3-amine

C13H17NO4S2 — CID 20897724

IUPAC(3S,4R)-4-(benzenesulfonyl)-N-cyclopropyl-1,1-dioxothiolan-3-amine
SMILESO=S1(=O)C[C@H](NC2CC2)[C@@H](S(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C13H17NO4S2/c15-19(16)8-12(14-10-6-7-10)13(9-19)20(17,18)11-4-2-1-3-5-11/h1-5,10,12-14H,6-9H2/t12-,13-/m0/s1
InChIKeyAGFGVDKQFCSRPE-STQMWFEESA-N
MW315.42 g/mol
LogP0.38
Rot. Bonds4

About (3S,4R)-4-(benzenesulfonyl)-N-cyclopropyl-1,1-dioxothiolan-3-amine

(3S,4R)-4-(benzenesulfonyl)-N-cyclopropyl-1,1-dioxothiolan-3-amine (PubChem CID 20897724) has the molecular formula C13H17NO4S2 and a molecular weight of 315.42 g/mol. Its IUPAC name is (3S,4R)-4-(benzenesulfonyl)-N-cyclopropyl-1,1-dioxothiolan-3-amine.

Molecular Properties

Compound Name(3S,4R)-4-(benzenesulfonyl)-N-cyclopropyl-1,1-dioxothiolan-3-amine
PubChem CID20897724
Molecular FormulaC13H17NO4S2
Molecular Weight315.42 g/mol
Exact Mass315.06
IUPAC Name(3S,4R)-4-(benzenesulfonyl)-N-cyclopropyl-1,1-dioxothiolan-3-amine
SMILESO=S1(=O)C[C@H](NC2CC2)[C@@H](S(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C13H17NO4S2/c15-19(16)8-12(14-10-6-7-10)13(9-19)20(17,18)11-4-2-1-3-5-11/h1-5,10,12-14H,6-9H2/t12-,13-/m0/s1
InChIKeyAGFGVDKQFCSRPE-STQMWFEESA-N
XLogP0.38
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.42
LogP ≤ 50.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-(benzenesulfonyl)-N-cyclopropyl-1,1-dioxothiolan-3-amine?
The IUPAC name of (3S,4R)-4-(benzenesulfonyl)-N-cyclopropyl-1,1-dioxothiolan-3-amine (CID 20897724) is (3S,4R)-4-(benzenesulfonyl)-N-cyclopropyl-1,1-dioxothiolan-3-amine.
What is the SMILES notation for (3S,4R)-4-(benzenesulfonyl)-N-cyclopropyl-1,1-dioxothiolan-3-amine?
The canonical SMILES for (3S,4R)-4-(benzenesulfonyl)-N-cyclopropyl-1,1-dioxothiolan-3-amine is O=S1(=O)C[C@H](NC2CC2)[C@@H](S(=O)(=O)c2ccccc2)C1.
What is the InChIKey of (3S,4R)-4-(benzenesulfonyl)-N-cyclopropyl-1,1-dioxothiolan-3-amine?
The InChIKey is AGFGVDKQFCSRPE-STQMWFEESA-N. The full InChI is InChI=1S/C13H17NO4S2/c15-19(16)8-12(14-10-6-7-10)13(9-19)20(17,18)11-4-2-1-3-5-11/h1-5,10,12-14H,6-9H2/t12-,13-/m0/s1.
What are the key properties of (3S,4R)-4-(benzenesulfonyl)-N-cyclopropyl-1,1-dioxothiolan-3-amine?
(3S,4R)-4-(benzenesulfonyl)-N-cyclopropyl-1,1-dioxothiolan-3-amine has a molecular weight of 315.42 g/mol, XLogP of 0.38, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-(benzenesulfonyl)-N-cyclopropyl-1,1-dioxothiolan-3-amine is sourced from PubChem (CID 20897724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).