(3S,4R)-N-[2-(2-fluorophenyl)ethyl]-4-(4-methoxy-3-methylphenyl)sulfonyl-1,1-dioxothiolan-3-amine

C20H24FNO5S2 — CID 39775326

IUPAC(3S,4R)-N-[2-(2-fluorophenyl)ethyl]-4-(4-methoxy-3-methylphenyl)sulfonyl-1,1-dioxothiolan-3-amine
SMILESCOc1ccc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2NCCc2ccccc2F)cc1C
InChIInChI=1S/C20H24FNO5S2/c1-14-11-16(7-8-19(14)27-2)29(25,26)20-13-28(23,24)12-18(20)22-10-9-15-5-3-4-6-17(15)21/h3-8,11,18,20,22H,9-10,12-13H2,1-2H3/t18-,20-/m0/s1
InChIKeyZZMREWAVOUFIEI-ICSRJNTNSA-N
MW441.55 g/mol
LogP1.91
Rot. Bonds7

About (3S,4R)-N-[2-(2-fluorophenyl)ethyl]-4-(4-methoxy-3-methylphenyl)sulfonyl-1,1-dioxothiolan-3-amine

(3S,4R)-N-[2-(2-fluorophenyl)ethyl]-4-(4-methoxy-3-methylphenyl)sulfonyl-1,1-dioxothiolan-3-amine (PubChem CID 39775326) has the molecular formula C20H24FNO5S2 and a molecular weight of 441.55 g/mol. Its IUPAC name is (3S,4R)-N-[2-(2-fluorophenyl)ethyl]-4-(4-methoxy-3-methylphenyl)sulfonyl-1,1-dioxothiolan-3-amine.

Molecular Properties

Compound Name(3S,4R)-N-[2-(2-fluorophenyl)ethyl]-4-(4-methoxy-3-methylphenyl)sulfonyl-1,1-dioxothiolan-3-amine
PubChem CID39775326
Molecular FormulaC20H24FNO5S2
Molecular Weight441.55 g/mol
Exact Mass441.11
IUPAC Name(3S,4R)-N-[2-(2-fluorophenyl)ethyl]-4-(4-methoxy-3-methylphenyl)sulfonyl-1,1-dioxothiolan-3-amine
SMILESCOc1ccc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2NCCc2ccccc2F)cc1C
InChIInChI=1S/C20H24FNO5S2/c1-14-11-16(7-8-19(14)27-2)29(25,26)20-13-28(23,24)12-18(20)22-10-9-15-5-3-4-6-17(15)21/h3-8,11,18,20,22H,9-10,12-13H2,1-2H3/t18-,20-/m0/s1
InChIKeyZZMREWAVOUFIEI-ICSRJNTNSA-N
XLogP1.91
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.55
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-N-[2-(2-fluorophenyl)ethyl]-4-(4-methoxy-3-methylphenyl)sulfonyl-1,1-dioxothiolan-3-amine?
The IUPAC name of (3S,4R)-N-[2-(2-fluorophenyl)ethyl]-4-(4-methoxy-3-methylphenyl)sulfonyl-1,1-dioxothiolan-3-amine (CID 39775326) is (3S,4R)-N-[2-(2-fluorophenyl)ethyl]-4-(4-methoxy-3-methylphenyl)sulfonyl-1,1-dioxothiolan-3-amine.
What is the SMILES notation for (3S,4R)-N-[2-(2-fluorophenyl)ethyl]-4-(4-methoxy-3-methylphenyl)sulfonyl-1,1-dioxothiolan-3-amine?
The canonical SMILES for (3S,4R)-N-[2-(2-fluorophenyl)ethyl]-4-(4-methoxy-3-methylphenyl)sulfonyl-1,1-dioxothiolan-3-amine is COc1ccc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2NCCc2ccccc2F)cc1C.
What is the InChIKey of (3S,4R)-N-[2-(2-fluorophenyl)ethyl]-4-(4-methoxy-3-methylphenyl)sulfonyl-1,1-dioxothiolan-3-amine?
The InChIKey is ZZMREWAVOUFIEI-ICSRJNTNSA-N. The full InChI is InChI=1S/C20H24FNO5S2/c1-14-11-16(7-8-19(14)27-2)29(25,26)20-13-28(23,24)12-18(20)22-10-9-15-5-3-4-6-17(15)21/h3-8,11,18,20,22H,9-10,12-13H2,1-2H3/t18-,20-/m0/s1.
What are the key properties of (3S,4R)-N-[2-(2-fluorophenyl)ethyl]-4-(4-methoxy-3-methylphenyl)sulfonyl-1,1-dioxothiolan-3-amine?
(3S,4R)-N-[2-(2-fluorophenyl)ethyl]-4-(4-methoxy-3-methylphenyl)sulfonyl-1,1-dioxothiolan-3-amine has a molecular weight of 441.55 g/mol, XLogP of 1.91, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-N-[2-(2-fluorophenyl)ethyl]-4-(4-methoxy-3-methylphenyl)sulfonyl-1,1-dioxothiolan-3-amine is sourced from PubChem (CID 39775326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).