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

C15H22FNO4S2 — CID 20897913

IUPAC(3S,4R)-4-(4-fluorophenyl)sulfonyl-N-(3-methylbutyl)-1,1-dioxothiolan-3-amine
SMILESCC(C)CCN[C@H]1CS(=O)(=O)C[C@@H]1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C15H22FNO4S2/c1-11(2)7-8-17-14-9-22(18,19)10-15(14)23(20,21)13-5-3-12(16)4-6-13/h3-6,11,14-15,17H,7-10H2,1-2H3/t14-,15-/m0/s1
InChIKeyXIFCWLAMYWEJTQ-GJZGRUSLSA-N
MW363.48 g/mol
LogP1.40
Rot. Bonds6

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

(3S,4R)-4-(4-fluorophenyl)sulfonyl-N-(3-methylbutyl)-1,1-dioxothiolan-3-amine (PubChem CID 20897913) has the molecular formula C15H22FNO4S2 and a molecular weight of 363.48 g/mol. Its IUPAC name is (3S,4R)-4-(4-fluorophenyl)sulfonyl-N-(3-methylbutyl)-1,1-dioxothiolan-3-amine.

Molecular Properties

Compound Name(3S,4R)-4-(4-fluorophenyl)sulfonyl-N-(3-methylbutyl)-1,1-dioxothiolan-3-amine
PubChem CID20897913
Molecular FormulaC15H22FNO4S2
Molecular Weight363.48 g/mol
Exact Mass363.10
IUPAC Name(3S,4R)-4-(4-fluorophenyl)sulfonyl-N-(3-methylbutyl)-1,1-dioxothiolan-3-amine
SMILESCC(C)CCN[C@H]1CS(=O)(=O)C[C@@H]1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C15H22FNO4S2/c1-11(2)7-8-17-14-9-22(18,19)10-15(14)23(20,21)13-5-3-12(16)4-6-13/h3-6,11,14-15,17H,7-10H2,1-2H3/t14-,15-/m0/s1
InChIKeyXIFCWLAMYWEJTQ-GJZGRUSLSA-N
XLogP1.40
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.48
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-(4-fluorophenyl)sulfonyl-N-(3-methylbutyl)-1,1-dioxothiolan-3-amine?
The IUPAC name of (3S,4R)-4-(4-fluorophenyl)sulfonyl-N-(3-methylbutyl)-1,1-dioxothiolan-3-amine (CID 20897913) is (3S,4R)-4-(4-fluorophenyl)sulfonyl-N-(3-methylbutyl)-1,1-dioxothiolan-3-amine.
What is the SMILES notation for (3S,4R)-4-(4-fluorophenyl)sulfonyl-N-(3-methylbutyl)-1,1-dioxothiolan-3-amine?
The canonical SMILES for (3S,4R)-4-(4-fluorophenyl)sulfonyl-N-(3-methylbutyl)-1,1-dioxothiolan-3-amine is CC(C)CCN[C@H]1CS(=O)(=O)C[C@@H]1S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of (3S,4R)-4-(4-fluorophenyl)sulfonyl-N-(3-methylbutyl)-1,1-dioxothiolan-3-amine?
The InChIKey is XIFCWLAMYWEJTQ-GJZGRUSLSA-N. The full InChI is InChI=1S/C15H22FNO4S2/c1-11(2)7-8-17-14-9-22(18,19)10-15(14)23(20,21)13-5-3-12(16)4-6-13/h3-6,11,14-15,17H,7-10H2,1-2H3/t14-,15-/m0/s1.
What are the key properties of (3S,4R)-4-(4-fluorophenyl)sulfonyl-N-(3-methylbutyl)-1,1-dioxothiolan-3-amine?
(3S,4R)-4-(4-fluorophenyl)sulfonyl-N-(3-methylbutyl)-1,1-dioxothiolan-3-amine has a molecular weight of 363.48 g/mol, XLogP of 1.40, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-(4-fluorophenyl)sulfonyl-N-(3-methylbutyl)-1,1-dioxothiolan-3-amine is sourced from PubChem (CID 20897913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).