(3S,4R)-4-(4-fluorophenyl)sulfonyl-N-(2-methylpropyl)-1,1-dioxothiolan-3-amine

C14H20FNO4S2 — CID 20897859

IUPAC(3S,4R)-4-(4-fluorophenyl)sulfonyl-N-(2-methylpropyl)-1,1-dioxothiolan-3-amine
SMILESCC(C)CN[C@H]1CS(=O)(=O)C[C@@H]1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C14H20FNO4S2/c1-10(2)7-16-13-8-21(17,18)9-14(13)22(19,20)12-5-3-11(15)4-6-12/h3-6,10,13-14,16H,7-9H2,1-2H3/t13-,14-/m0/s1
InChIKeyLSTPUJIQBKVUPQ-KBPBESRZSA-N
MW349.45 g/mol
LogP1.01
Rot. Bonds5

About (3S,4R)-4-(4-fluorophenyl)sulfonyl-N-(2-methylpropyl)-1,1-dioxothiolan-3-amine

(3S,4R)-4-(4-fluorophenyl)sulfonyl-N-(2-methylpropyl)-1,1-dioxothiolan-3-amine (PubChem CID 20897859) has the molecular formula C14H20FNO4S2 and a molecular weight of 349.45 g/mol. Its IUPAC name is (3S,4R)-4-(4-fluorophenyl)sulfonyl-N-(2-methylpropyl)-1,1-dioxothiolan-3-amine.

Molecular Properties

Compound Name(3S,4R)-4-(4-fluorophenyl)sulfonyl-N-(2-methylpropyl)-1,1-dioxothiolan-3-amine
PubChem CID20897859
Molecular FormulaC14H20FNO4S2
Molecular Weight349.45 g/mol
Exact Mass349.08
IUPAC Name(3S,4R)-4-(4-fluorophenyl)sulfonyl-N-(2-methylpropyl)-1,1-dioxothiolan-3-amine
SMILESCC(C)CN[C@H]1CS(=O)(=O)C[C@@H]1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C14H20FNO4S2/c1-10(2)7-16-13-8-21(17,18)9-14(13)22(19,20)12-5-3-11(15)4-6-12/h3-6,10,13-14,16H,7-9H2,1-2H3/t13-,14-/m0/s1
InChIKeyLSTPUJIQBKVUPQ-KBPBESRZSA-N
XLogP1.01
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.45
LogP ≤ 51.01
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-(2-methylpropyl)-1,1-dioxothiolan-3-amine?
The IUPAC name of (3S,4R)-4-(4-fluorophenyl)sulfonyl-N-(2-methylpropyl)-1,1-dioxothiolan-3-amine (CID 20897859) is (3S,4R)-4-(4-fluorophenyl)sulfonyl-N-(2-methylpropyl)-1,1-dioxothiolan-3-amine.
What is the SMILES notation for (3S,4R)-4-(4-fluorophenyl)sulfonyl-N-(2-methylpropyl)-1,1-dioxothiolan-3-amine?
The canonical SMILES for (3S,4R)-4-(4-fluorophenyl)sulfonyl-N-(2-methylpropyl)-1,1-dioxothiolan-3-amine is CC(C)CN[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-(2-methylpropyl)-1,1-dioxothiolan-3-amine?
The InChIKey is LSTPUJIQBKVUPQ-KBPBESRZSA-N. The full InChI is InChI=1S/C14H20FNO4S2/c1-10(2)7-16-13-8-21(17,18)9-14(13)22(19,20)12-5-3-11(15)4-6-12/h3-6,10,13-14,16H,7-9H2,1-2H3/t13-,14-/m0/s1.
What are the key properties of (3S,4R)-4-(4-fluorophenyl)sulfonyl-N-(2-methylpropyl)-1,1-dioxothiolan-3-amine?
(3S,4R)-4-(4-fluorophenyl)sulfonyl-N-(2-methylpropyl)-1,1-dioxothiolan-3-amine has a molecular weight of 349.45 g/mol, XLogP of 1.01, 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-fluorophenyl)sulfonyl-N-(2-methylpropyl)-1,1-dioxothiolan-3-amine is sourced from PubChem (CID 20897859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).