(3S,4R)-4-(4-fluoro-3-methylphenyl)sulfonyl-1,1-dioxo-N-(oxolan-2-ylmethyl)thiolan-3-amine

C16H22FNO5S2 — CID 20897973

IUPAC(3S,4R)-4-(4-fluoro-3-methylphenyl)sulfonyl-1,1-dioxo-N-(oxolan-2-ylmethyl)thiolan-3-amine
SMILESCc1cc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2NCC2CCCO2)ccc1F
InChIInChI=1S/C16H22FNO5S2/c1-11-7-13(4-5-14(11)17)25(21,22)16-10-24(19,20)9-15(16)18-8-12-3-2-6-23-12/h4-5,7,12,15-16,18H,2-3,6,8-10H2,1H3/t12?,15-,16-/m0/s1
InChIKeyYGYIVCUBXXZALK-KZMQIFKDSA-N
MW391.49 g/mol
LogP0.84
Rot. Bonds5

About (3S,4R)-4-(4-fluoro-3-methylphenyl)sulfonyl-1,1-dioxo-N-(oxolan-2-ylmethyl)thiolan-3-amine

(3S,4R)-4-(4-fluoro-3-methylphenyl)sulfonyl-1,1-dioxo-N-(oxolan-2-ylmethyl)thiolan-3-amine (PubChem CID 20897973) has the molecular formula C16H22FNO5S2 and a molecular weight of 391.49 g/mol. Its IUPAC name is (3S,4R)-4-(4-fluoro-3-methylphenyl)sulfonyl-1,1-dioxo-N-(oxolan-2-ylmethyl)thiolan-3-amine.

Molecular Properties

Compound Name(3S,4R)-4-(4-fluoro-3-methylphenyl)sulfonyl-1,1-dioxo-N-(oxolan-2-ylmethyl)thiolan-3-amine
PubChem CID20897973
Molecular FormulaC16H22FNO5S2
Molecular Weight391.49 g/mol
Exact Mass391.09
IUPAC Name(3S,4R)-4-(4-fluoro-3-methylphenyl)sulfonyl-1,1-dioxo-N-(oxolan-2-ylmethyl)thiolan-3-amine
SMILESCc1cc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2NCC2CCCO2)ccc1F
InChIInChI=1S/C16H22FNO5S2/c1-11-7-13(4-5-14(11)17)25(21,22)16-10-24(19,20)9-15(16)18-8-12-3-2-6-23-12/h4-5,7,12,15-16,18H,2-3,6,8-10H2,1H3/t12?,15-,16-/m0/s1
InChIKeyYGYIVCUBXXZALK-KZMQIFKDSA-N
XLogP0.84
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.49
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-(4-fluoro-3-methylphenyl)sulfonyl-1,1-dioxo-N-(oxolan-2-ylmethyl)thiolan-3-amine?
The IUPAC name of (3S,4R)-4-(4-fluoro-3-methylphenyl)sulfonyl-1,1-dioxo-N-(oxolan-2-ylmethyl)thiolan-3-amine (CID 20897973) is (3S,4R)-4-(4-fluoro-3-methylphenyl)sulfonyl-1,1-dioxo-N-(oxolan-2-ylmethyl)thiolan-3-amine.
What is the SMILES notation for (3S,4R)-4-(4-fluoro-3-methylphenyl)sulfonyl-1,1-dioxo-N-(oxolan-2-ylmethyl)thiolan-3-amine?
The canonical SMILES for (3S,4R)-4-(4-fluoro-3-methylphenyl)sulfonyl-1,1-dioxo-N-(oxolan-2-ylmethyl)thiolan-3-amine is Cc1cc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2NCC2CCCO2)ccc1F.
What is the InChIKey of (3S,4R)-4-(4-fluoro-3-methylphenyl)sulfonyl-1,1-dioxo-N-(oxolan-2-ylmethyl)thiolan-3-amine?
The InChIKey is YGYIVCUBXXZALK-KZMQIFKDSA-N. The full InChI is InChI=1S/C16H22FNO5S2/c1-11-7-13(4-5-14(11)17)25(21,22)16-10-24(19,20)9-15(16)18-8-12-3-2-6-23-12/h4-5,7,12,15-16,18H,2-3,6,8-10H2,1H3/t12?,15-,16-/m0/s1.
What are the key properties of (3S,4R)-4-(4-fluoro-3-methylphenyl)sulfonyl-1,1-dioxo-N-(oxolan-2-ylmethyl)thiolan-3-amine?
(3S,4R)-4-(4-fluoro-3-methylphenyl)sulfonyl-1,1-dioxo-N-(oxolan-2-ylmethyl)thiolan-3-amine has a molecular weight of 391.49 g/mol, XLogP of 0.84, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-(4-fluoro-3-methylphenyl)sulfonyl-1,1-dioxo-N-(oxolan-2-ylmethyl)thiolan-3-amine is sourced from PubChem (CID 20897973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).