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

C19H22FNO5S2 — CID 20897939

IUPAC(3S,4R)-N-[2-(4-fluorophenyl)ethyl]-4-(4-methoxyphenyl)sulfonyl-1,1-dioxothiolan-3-amine
SMILESCOc1ccc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2NCCc2ccc(F)cc2)cc1
InChIInChI=1S/C19H22FNO5S2/c1-26-16-6-8-17(9-7-16)28(24,25)19-13-27(22,23)12-18(19)21-11-10-14-2-4-15(20)5-3-14/h2-9,18-19,21H,10-13H2,1H3/t18-,19-/m0/s1
InChIKeyIVQNBZNDGICHAQ-OALUTQOASA-N
MW427.52 g/mol
LogP1.61
Rot. Bonds7

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

(3S,4R)-N-[2-(4-fluorophenyl)ethyl]-4-(4-methoxyphenyl)sulfonyl-1,1-dioxothiolan-3-amine (PubChem CID 20897939) has the molecular formula C19H22FNO5S2 and a molecular weight of 427.52 g/mol. Its IUPAC name is (3S,4R)-N-[2-(4-fluorophenyl)ethyl]-4-(4-methoxyphenyl)sulfonyl-1,1-dioxothiolan-3-amine.

Molecular Properties

Compound Name(3S,4R)-N-[2-(4-fluorophenyl)ethyl]-4-(4-methoxyphenyl)sulfonyl-1,1-dioxothiolan-3-amine
PubChem CID20897939
Molecular FormulaC19H22FNO5S2
Molecular Weight427.52 g/mol
Exact Mass427.09
IUPAC Name(3S,4R)-N-[2-(4-fluorophenyl)ethyl]-4-(4-methoxyphenyl)sulfonyl-1,1-dioxothiolan-3-amine
SMILESCOc1ccc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2NCCc2ccc(F)cc2)cc1
InChIInChI=1S/C19H22FNO5S2/c1-26-16-6-8-17(9-7-16)28(24,25)19-13-27(22,23)12-18(19)21-11-10-14-2-4-15(20)5-3-14/h2-9,18-19,21H,10-13H2,1H3/t18-,19-/m0/s1
InChIKeyIVQNBZNDGICHAQ-OALUTQOASA-N
XLogP1.61
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.52
LogP ≤ 51.61
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-(4-fluorophenyl)ethyl]-4-(4-methoxyphenyl)sulfonyl-1,1-dioxothiolan-3-amine?
The IUPAC name of (3S,4R)-N-[2-(4-fluorophenyl)ethyl]-4-(4-methoxyphenyl)sulfonyl-1,1-dioxothiolan-3-amine (CID 20897939) is (3S,4R)-N-[2-(4-fluorophenyl)ethyl]-4-(4-methoxyphenyl)sulfonyl-1,1-dioxothiolan-3-amine.
What is the SMILES notation for (3S,4R)-N-[2-(4-fluorophenyl)ethyl]-4-(4-methoxyphenyl)sulfonyl-1,1-dioxothiolan-3-amine?
The canonical SMILES for (3S,4R)-N-[2-(4-fluorophenyl)ethyl]-4-(4-methoxyphenyl)sulfonyl-1,1-dioxothiolan-3-amine is COc1ccc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2NCCc2ccc(F)cc2)cc1.
What is the InChIKey of (3S,4R)-N-[2-(4-fluorophenyl)ethyl]-4-(4-methoxyphenyl)sulfonyl-1,1-dioxothiolan-3-amine?
The InChIKey is IVQNBZNDGICHAQ-OALUTQOASA-N. The full InChI is InChI=1S/C19H22FNO5S2/c1-26-16-6-8-17(9-7-16)28(24,25)19-13-27(22,23)12-18(19)21-11-10-14-2-4-15(20)5-3-14/h2-9,18-19,21H,10-13H2,1H3/t18-,19-/m0/s1.
What are the key properties of (3S,4R)-N-[2-(4-fluorophenyl)ethyl]-4-(4-methoxyphenyl)sulfonyl-1,1-dioxothiolan-3-amine?
(3S,4R)-N-[2-(4-fluorophenyl)ethyl]-4-(4-methoxyphenyl)sulfonyl-1,1-dioxothiolan-3-amine has a molecular weight of 427.52 g/mol, XLogP of 1.61, 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-(4-fluorophenyl)ethyl]-4-(4-methoxyphenyl)sulfonyl-1,1-dioxothiolan-3-amine is sourced from PubChem (CID 20897939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).