(3S,4R)-4-(4-fluorophenyl)sulfonyl-N-[(4-methoxyphenyl)methyl]-1,1-dioxothiolan-3-amine

C18H20FNO5S2 — CID 20897881

IUPAC(3S,4R)-4-(4-fluorophenyl)sulfonyl-N-[(4-methoxyphenyl)methyl]-1,1-dioxothiolan-3-amine
SMILESCOc1ccc(CN[C@H]2CS(=O)(=O)C[C@@H]2S(=O)(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C18H20FNO5S2/c1-25-15-6-2-13(3-7-15)10-20-17-11-26(21,22)12-18(17)27(23,24)16-8-4-14(19)5-9-16/h2-9,17-18,20H,10-12H2,1H3/t17-,18-/m0/s1
InChIKeyFSWMHIHWPIDCFR-ROUUACIJSA-N
MW413.49 g/mol
LogP1.56
Rot. Bonds6

About (3S,4R)-4-(4-fluorophenyl)sulfonyl-N-[(4-methoxyphenyl)methyl]-1,1-dioxothiolan-3-amine

(3S,4R)-4-(4-fluorophenyl)sulfonyl-N-[(4-methoxyphenyl)methyl]-1,1-dioxothiolan-3-amine (PubChem CID 20897881) has the molecular formula C18H20FNO5S2 and a molecular weight of 413.49 g/mol. Its IUPAC name is (3S,4R)-4-(4-fluorophenyl)sulfonyl-N-[(4-methoxyphenyl)methyl]-1,1-dioxothiolan-3-amine.

Molecular Properties

Compound Name(3S,4R)-4-(4-fluorophenyl)sulfonyl-N-[(4-methoxyphenyl)methyl]-1,1-dioxothiolan-3-amine
PubChem CID20897881
Molecular FormulaC18H20FNO5S2
Molecular Weight413.49 g/mol
Exact Mass413.08
IUPAC Name(3S,4R)-4-(4-fluorophenyl)sulfonyl-N-[(4-methoxyphenyl)methyl]-1,1-dioxothiolan-3-amine
SMILESCOc1ccc(CN[C@H]2CS(=O)(=O)C[C@@H]2S(=O)(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C18H20FNO5S2/c1-25-15-6-2-13(3-7-15)10-20-17-11-26(21,22)12-18(17)27(23,24)16-8-4-14(19)5-9-16/h2-9,17-18,20H,10-12H2,1H3/t17-,18-/m0/s1
InChIKeyFSWMHIHWPIDCFR-ROUUACIJSA-N
XLogP1.56
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.49
LogP ≤ 51.56
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-fluorophenyl)sulfonyl-N-[(4-methoxyphenyl)methyl]-1,1-dioxothiolan-3-amine?
The IUPAC name of (3S,4R)-4-(4-fluorophenyl)sulfonyl-N-[(4-methoxyphenyl)methyl]-1,1-dioxothiolan-3-amine (CID 20897881) is (3S,4R)-4-(4-fluorophenyl)sulfonyl-N-[(4-methoxyphenyl)methyl]-1,1-dioxothiolan-3-amine.
What is the SMILES notation for (3S,4R)-4-(4-fluorophenyl)sulfonyl-N-[(4-methoxyphenyl)methyl]-1,1-dioxothiolan-3-amine?
The canonical SMILES for (3S,4R)-4-(4-fluorophenyl)sulfonyl-N-[(4-methoxyphenyl)methyl]-1,1-dioxothiolan-3-amine is COc1ccc(CN[C@H]2CS(=O)(=O)C[C@@H]2S(=O)(=O)c2ccc(F)cc2)cc1.
What is the InChIKey of (3S,4R)-4-(4-fluorophenyl)sulfonyl-N-[(4-methoxyphenyl)methyl]-1,1-dioxothiolan-3-amine?
The InChIKey is FSWMHIHWPIDCFR-ROUUACIJSA-N. The full InChI is InChI=1S/C18H20FNO5S2/c1-25-15-6-2-13(3-7-15)10-20-17-11-26(21,22)12-18(17)27(23,24)16-8-4-14(19)5-9-16/h2-9,17-18,20H,10-12H2,1H3/t17-,18-/m0/s1.
What are the key properties of (3S,4R)-4-(4-fluorophenyl)sulfonyl-N-[(4-methoxyphenyl)methyl]-1,1-dioxothiolan-3-amine?
(3S,4R)-4-(4-fluorophenyl)sulfonyl-N-[(4-methoxyphenyl)methyl]-1,1-dioxothiolan-3-amine has a molecular weight of 413.49 g/mol, XLogP of 1.56, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-(4-fluorophenyl)sulfonyl-N-[(4-methoxyphenyl)methyl]-1,1-dioxothiolan-3-amine is sourced from PubChem (CID 20897881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).