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

C20H24ClNO5S2 — CID 39775649

IUPAC(3S,4R)-N-[(2-chlorophenyl)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]1NCc1ccccc1Cl
InChIInChI=1S/C20H24ClNO5S2/c1-13-8-18(27-3)19(9-14(13)2)29(25,26)20-12-28(23,24)11-17(20)22-10-15-6-4-5-7-16(15)21/h4-9,17,20,22H,10-12H2,1-3H3/t17-,20-/m0/s1
InChIKeyJYGDTOXWSCONAE-PXNSSMCTSA-N
MW458.00 g/mol
LogP2.69
Rot. Bonds6

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

(3S,4R)-N-[(2-chlorophenyl)methyl]-4-(2-methoxy-4,5-dimethylphenyl)sulfonyl-1,1-dioxothiolan-3-amine (PubChem CID 39775649) has the molecular formula C20H24ClNO5S2 and a molecular weight of 458.00 g/mol. Its IUPAC name is (3S,4R)-N-[(2-chlorophenyl)methyl]-4-(2-methoxy-4,5-dimethylphenyl)sulfonyl-1,1-dioxothiolan-3-amine.

Molecular Properties

Compound Name(3S,4R)-N-[(2-chlorophenyl)methyl]-4-(2-methoxy-4,5-dimethylphenyl)sulfonyl-1,1-dioxothiolan-3-amine
PubChem CID39775649
Molecular FormulaC20H24ClNO5S2
Molecular Weight458.00 g/mol
Exact Mass457.08
IUPAC Name(3S,4R)-N-[(2-chlorophenyl)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]1NCc1ccccc1Cl
InChIInChI=1S/C20H24ClNO5S2/c1-13-8-18(27-3)19(9-14(13)2)29(25,26)20-12-28(23,24)11-17(20)22-10-15-6-4-5-7-16(15)21/h4-9,17,20,22H,10-12H2,1-3H3/t17-,20-/m0/s1
InChIKeyJYGDTOXWSCONAE-PXNSSMCTSA-N
XLogP2.69
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.00
LogP ≤ 52.69
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-chlorophenyl)methyl]-4-(2-methoxy-4,5-dimethylphenyl)sulfonyl-1,1-dioxothiolan-3-amine?
The IUPAC name of (3S,4R)-N-[(2-chlorophenyl)methyl]-4-(2-methoxy-4,5-dimethylphenyl)sulfonyl-1,1-dioxothiolan-3-amine (CID 39775649) is (3S,4R)-N-[(2-chlorophenyl)methyl]-4-(2-methoxy-4,5-dimethylphenyl)sulfonyl-1,1-dioxothiolan-3-amine.
What is the SMILES notation for (3S,4R)-N-[(2-chlorophenyl)methyl]-4-(2-methoxy-4,5-dimethylphenyl)sulfonyl-1,1-dioxothiolan-3-amine?
The canonical SMILES for (3S,4R)-N-[(2-chlorophenyl)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]1NCc1ccccc1Cl.
What is the InChIKey of (3S,4R)-N-[(2-chlorophenyl)methyl]-4-(2-methoxy-4,5-dimethylphenyl)sulfonyl-1,1-dioxothiolan-3-amine?
The InChIKey is JYGDTOXWSCONAE-PXNSSMCTSA-N. The full InChI is InChI=1S/C20H24ClNO5S2/c1-13-8-18(27-3)19(9-14(13)2)29(25,26)20-12-28(23,24)11-17(20)22-10-15-6-4-5-7-16(15)21/h4-9,17,20,22H,10-12H2,1-3H3/t17-,20-/m0/s1.
What are the key properties of (3S,4R)-N-[(2-chlorophenyl)methyl]-4-(2-methoxy-4,5-dimethylphenyl)sulfonyl-1,1-dioxothiolan-3-amine?
(3S,4R)-N-[(2-chlorophenyl)methyl]-4-(2-methoxy-4,5-dimethylphenyl)sulfonyl-1,1-dioxothiolan-3-amine has a molecular weight of 458.00 g/mol, XLogP of 2.69, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-N-[(2-chlorophenyl)methyl]-4-(2-methoxy-4,5-dimethylphenyl)sulfonyl-1,1-dioxothiolan-3-amine is sourced from PubChem (CID 39775649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).