(3S,4R)-N-[(4-fluorophenyl)methyl]-4-(2-methoxy-4,5-dimethylphenyl)sulfonyl-1,1-dioxothiolan-3-amine

C20H24FNO5S2 — CID 39775648

IUPAC(3S,4R)-N-[(4-fluorophenyl)methyl]-4-(2-methoxy-4,5-dimethylphenyl)sulfonyl-1,1-dioxothiolan-3-amine
SMILESCOc1cc(C)c(C)cc1S(=O)(=O)[C@H]1CS(=O)(=O)C[C@@H]1NCc1ccc(F)cc1
InChIInChI=1S/C20H24FNO5S2/c1-13-8-18(27-3)19(9-14(13)2)29(25,26)20-12-28(23,24)11-17(20)22-10-15-4-6-16(21)7-5-15/h4-9,17,20,22H,10-12H2,1-3H3/t17-,20-/m0/s1
InChIKeyZZPAYXCWJCDRBA-PXNSSMCTSA-N
MW441.55 g/mol
LogP2.18
Rot. Bonds6

About (3S,4R)-N-[(4-fluorophenyl)methyl]-4-(2-methoxy-4,5-dimethylphenyl)sulfonyl-1,1-dioxothiolan-3-amine

(3S,4R)-N-[(4-fluorophenyl)methyl]-4-(2-methoxy-4,5-dimethylphenyl)sulfonyl-1,1-dioxothiolan-3-amine (PubChem CID 39775648) has the molecular formula C20H24FNO5S2 and a molecular weight of 441.55 g/mol. Its IUPAC name is (3S,4R)-N-[(4-fluorophenyl)methyl]-4-(2-methoxy-4,5-dimethylphenyl)sulfonyl-1,1-dioxothiolan-3-amine.

Molecular Properties

Compound Name(3S,4R)-N-[(4-fluorophenyl)methyl]-4-(2-methoxy-4,5-dimethylphenyl)sulfonyl-1,1-dioxothiolan-3-amine
PubChem CID39775648
Molecular FormulaC20H24FNO5S2
Molecular Weight441.55 g/mol
Exact Mass441.11
IUPAC Name(3S,4R)-N-[(4-fluorophenyl)methyl]-4-(2-methoxy-4,5-dimethylphenyl)sulfonyl-1,1-dioxothiolan-3-amine
SMILESCOc1cc(C)c(C)cc1S(=O)(=O)[C@H]1CS(=O)(=O)C[C@@H]1NCc1ccc(F)cc1
InChIInChI=1S/C20H24FNO5S2/c1-13-8-18(27-3)19(9-14(13)2)29(25,26)20-12-28(23,24)11-17(20)22-10-15-4-6-16(21)7-5-15/h4-9,17,20,22H,10-12H2,1-3H3/t17-,20-/m0/s1
InChIKeyZZPAYXCWJCDRBA-PXNSSMCTSA-N
XLogP2.18
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.55
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-N-[(4-fluorophenyl)methyl]-4-(2-methoxy-4,5-dimethylphenyl)sulfonyl-1,1-dioxothiolan-3-amine?
The IUPAC name of (3S,4R)-N-[(4-fluorophenyl)methyl]-4-(2-methoxy-4,5-dimethylphenyl)sulfonyl-1,1-dioxothiolan-3-amine (CID 39775648) is (3S,4R)-N-[(4-fluorophenyl)methyl]-4-(2-methoxy-4,5-dimethylphenyl)sulfonyl-1,1-dioxothiolan-3-amine.
What is the SMILES notation for (3S,4R)-N-[(4-fluorophenyl)methyl]-4-(2-methoxy-4,5-dimethylphenyl)sulfonyl-1,1-dioxothiolan-3-amine?
The canonical SMILES for (3S,4R)-N-[(4-fluorophenyl)methyl]-4-(2-methoxy-4,5-dimethylphenyl)sulfonyl-1,1-dioxothiolan-3-amine is COc1cc(C)c(C)cc1S(=O)(=O)[C@H]1CS(=O)(=O)C[C@@H]1NCc1ccc(F)cc1.
What is the InChIKey of (3S,4R)-N-[(4-fluorophenyl)methyl]-4-(2-methoxy-4,5-dimethylphenyl)sulfonyl-1,1-dioxothiolan-3-amine?
The InChIKey is ZZPAYXCWJCDRBA-PXNSSMCTSA-N. The full InChI is InChI=1S/C20H24FNO5S2/c1-13-8-18(27-3)19(9-14(13)2)29(25,26)20-12-28(23,24)11-17(20)22-10-15-4-6-16(21)7-5-15/h4-9,17,20,22H,10-12H2,1-3H3/t17-,20-/m0/s1.
What are the key properties of (3S,4R)-N-[(4-fluorophenyl)methyl]-4-(2-methoxy-4,5-dimethylphenyl)sulfonyl-1,1-dioxothiolan-3-amine?
(3S,4R)-N-[(4-fluorophenyl)methyl]-4-(2-methoxy-4,5-dimethylphenyl)sulfonyl-1,1-dioxothiolan-3-amine has a molecular weight of 441.55 g/mol, XLogP of 2.18, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-N-[(4-fluorophenyl)methyl]-4-(2-methoxy-4,5-dimethylphenyl)sulfonyl-1,1-dioxothiolan-3-amine is sourced from PubChem (CID 39775648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).