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

C21H26FNO5S2 — CID 39775666

IUPAC(3S,4R)-N-[2-(4-fluorophenyl)ethyl]-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]1NCCc1ccc(F)cc1
InChIInChI=1S/C21H26FNO5S2/c1-14-10-19(28-3)20(11-15(14)2)30(26,27)21-13-29(24,25)12-18(21)23-9-8-16-4-6-17(22)7-5-16/h4-7,10-11,18,21,23H,8-9,12-13H2,1-3H3/t18-,21-/m0/s1
InChIKeyWBTLCNUJNSHGRR-RXVVDRJESA-N
MW455.57 g/mol
LogP2.22
Rot. Bonds7

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

(3S,4R)-N-[2-(4-fluorophenyl)ethyl]-4-(2-methoxy-4,5-dimethylphenyl)sulfonyl-1,1-dioxothiolan-3-amine (PubChem CID 39775666) has the molecular formula C21H26FNO5S2 and a molecular weight of 455.57 g/mol. Its IUPAC name is (3S,4R)-N-[2-(4-fluorophenyl)ethyl]-4-(2-methoxy-4,5-dimethylphenyl)sulfonyl-1,1-dioxothiolan-3-amine.

Molecular Properties

Compound Name(3S,4R)-N-[2-(4-fluorophenyl)ethyl]-4-(2-methoxy-4,5-dimethylphenyl)sulfonyl-1,1-dioxothiolan-3-amine
PubChem CID39775666
Molecular FormulaC21H26FNO5S2
Molecular Weight455.57 g/mol
Exact Mass455.12
IUPAC Name(3S,4R)-N-[2-(4-fluorophenyl)ethyl]-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]1NCCc1ccc(F)cc1
InChIInChI=1S/C21H26FNO5S2/c1-14-10-19(28-3)20(11-15(14)2)30(26,27)21-13-29(24,25)12-18(21)23-9-8-16-4-6-17(22)7-5-16/h4-7,10-11,18,21,23H,8-9,12-13H2,1-3H3/t18-,21-/m0/s1
InChIKeyWBTLCNUJNSHGRR-RXVVDRJESA-N
XLogP2.22
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.57
LogP ≤ 52.22
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-(2-methoxy-4,5-dimethylphenyl)sulfonyl-1,1-dioxothiolan-3-amine?
The IUPAC name of (3S,4R)-N-[2-(4-fluorophenyl)ethyl]-4-(2-methoxy-4,5-dimethylphenyl)sulfonyl-1,1-dioxothiolan-3-amine (CID 39775666) is (3S,4R)-N-[2-(4-fluorophenyl)ethyl]-4-(2-methoxy-4,5-dimethylphenyl)sulfonyl-1,1-dioxothiolan-3-amine.
What is the SMILES notation for (3S,4R)-N-[2-(4-fluorophenyl)ethyl]-4-(2-methoxy-4,5-dimethylphenyl)sulfonyl-1,1-dioxothiolan-3-amine?
The canonical SMILES for (3S,4R)-N-[2-(4-fluorophenyl)ethyl]-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]1NCCc1ccc(F)cc1.
What is the InChIKey of (3S,4R)-N-[2-(4-fluorophenyl)ethyl]-4-(2-methoxy-4,5-dimethylphenyl)sulfonyl-1,1-dioxothiolan-3-amine?
The InChIKey is WBTLCNUJNSHGRR-RXVVDRJESA-N. The full InChI is InChI=1S/C21H26FNO5S2/c1-14-10-19(28-3)20(11-15(14)2)30(26,27)21-13-29(24,25)12-18(21)23-9-8-16-4-6-17(22)7-5-16/h4-7,10-11,18,21,23H,8-9,12-13H2,1-3H3/t18-,21-/m0/s1.
What are the key properties of (3S,4R)-N-[2-(4-fluorophenyl)ethyl]-4-(2-methoxy-4,5-dimethylphenyl)sulfonyl-1,1-dioxothiolan-3-amine?
(3S,4R)-N-[2-(4-fluorophenyl)ethyl]-4-(2-methoxy-4,5-dimethylphenyl)sulfonyl-1,1-dioxothiolan-3-amine has a molecular weight of 455.57 g/mol, XLogP of 2.22, 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-(2-methoxy-4,5-dimethylphenyl)sulfonyl-1,1-dioxothiolan-3-amine is sourced from PubChem (CID 39775666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).