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

C13H16FNO4S2 — CID 20897856

IUPAC(3S,4R)-N-cyclopropyl-4-(4-fluorophenyl)sulfonyl-1,1-dioxothiolan-3-amine
SMILESO=S1(=O)C[C@H](NC2CC2)[C@@H](S(=O)(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C13H16FNO4S2/c14-9-1-5-11(6-2-9)21(18,19)13-8-20(16,17)7-12(13)15-10-3-4-10/h1-2,5-6,10,12-13,15H,3-4,7-8H2/t12-,13-/m0/s1
InChIKeyPBVVXCNUCZRLMZ-STQMWFEESA-N
MW333.41 g/mol
LogP0.52
Rot. Bonds4

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

(3S,4R)-N-cyclopropyl-4-(4-fluorophenyl)sulfonyl-1,1-dioxothiolan-3-amine (PubChem CID 20897856) has the molecular formula C13H16FNO4S2 and a molecular weight of 333.41 g/mol. Its IUPAC name is (3S,4R)-N-cyclopropyl-4-(4-fluorophenyl)sulfonyl-1,1-dioxothiolan-3-amine.

Molecular Properties

Compound Name(3S,4R)-N-cyclopropyl-4-(4-fluorophenyl)sulfonyl-1,1-dioxothiolan-3-amine
PubChem CID20897856
Molecular FormulaC13H16FNO4S2
Molecular Weight333.41 g/mol
Exact Mass333.05
IUPAC Name(3S,4R)-N-cyclopropyl-4-(4-fluorophenyl)sulfonyl-1,1-dioxothiolan-3-amine
SMILESO=S1(=O)C[C@H](NC2CC2)[C@@H](S(=O)(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C13H16FNO4S2/c14-9-1-5-11(6-2-9)21(18,19)13-8-20(16,17)7-12(13)15-10-3-4-10/h1-2,5-6,10,12-13,15H,3-4,7-8H2/t12-,13-/m0/s1
InChIKeyPBVVXCNUCZRLMZ-STQMWFEESA-N
XLogP0.52
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 50.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-N-cyclopropyl-4-(4-fluorophenyl)sulfonyl-1,1-dioxothiolan-3-amine?
The IUPAC name of (3S,4R)-N-cyclopropyl-4-(4-fluorophenyl)sulfonyl-1,1-dioxothiolan-3-amine (CID 20897856) is (3S,4R)-N-cyclopropyl-4-(4-fluorophenyl)sulfonyl-1,1-dioxothiolan-3-amine.
What is the SMILES notation for (3S,4R)-N-cyclopropyl-4-(4-fluorophenyl)sulfonyl-1,1-dioxothiolan-3-amine?
The canonical SMILES for (3S,4R)-N-cyclopropyl-4-(4-fluorophenyl)sulfonyl-1,1-dioxothiolan-3-amine is O=S1(=O)C[C@H](NC2CC2)[C@@H](S(=O)(=O)c2ccc(F)cc2)C1.
What is the InChIKey of (3S,4R)-N-cyclopropyl-4-(4-fluorophenyl)sulfonyl-1,1-dioxothiolan-3-amine?
The InChIKey is PBVVXCNUCZRLMZ-STQMWFEESA-N. The full InChI is InChI=1S/C13H16FNO4S2/c14-9-1-5-11(6-2-9)21(18,19)13-8-20(16,17)7-12(13)15-10-3-4-10/h1-2,5-6,10,12-13,15H,3-4,7-8H2/t12-,13-/m0/s1.
What are the key properties of (3S,4R)-N-cyclopropyl-4-(4-fluorophenyl)sulfonyl-1,1-dioxothiolan-3-amine?
(3S,4R)-N-cyclopropyl-4-(4-fluorophenyl)sulfonyl-1,1-dioxothiolan-3-amine has a molecular weight of 333.41 g/mol, XLogP of 0.52, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-N-cyclopropyl-4-(4-fluorophenyl)sulfonyl-1,1-dioxothiolan-3-amine is sourced from PubChem (CID 20897856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).