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

C23H31NO7S2 — CID 39775710

IUPAC(3S,4R)-N-[2-(2,5-dimethoxyphenyl)ethyl]-4-(2-methoxy-4,5-dimethylphenyl)sulfonyl-1,1-dioxothiolan-3-amine
SMILESCOc1ccc(OC)c(CCN[C@H]2CS(=O)(=O)C[C@@H]2S(=O)(=O)c2cc(C)c(C)cc2OC)c1
InChIInChI=1S/C23H31NO7S2/c1-15-10-21(31-5)22(11-16(15)2)33(27,28)23-14-32(25,26)13-19(23)24-9-8-17-12-18(29-3)6-7-20(17)30-4/h6-7,10-12,19,23-24H,8-9,13-14H2,1-5H3/t19-,23-/m0/s1
InChIKeyVRCDGCNWBSBAFC-CVDCTZTESA-N
MW497.64 g/mol
LogP2.10
Rot. Bonds9

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

(3S,4R)-N-[2-(2,5-dimethoxyphenyl)ethyl]-4-(2-methoxy-4,5-dimethylphenyl)sulfonyl-1,1-dioxothiolan-3-amine (PubChem CID 39775710) has the molecular formula C23H31NO7S2 and a molecular weight of 497.64 g/mol. Its IUPAC name is (3S,4R)-N-[2-(2,5-dimethoxyphenyl)ethyl]-4-(2-methoxy-4,5-dimethylphenyl)sulfonyl-1,1-dioxothiolan-3-amine.

Molecular Properties

Compound Name(3S,4R)-N-[2-(2,5-dimethoxyphenyl)ethyl]-4-(2-methoxy-4,5-dimethylphenyl)sulfonyl-1,1-dioxothiolan-3-amine
PubChem CID39775710
Molecular FormulaC23H31NO7S2
Molecular Weight497.64 g/mol
Exact Mass497.15
IUPAC Name(3S,4R)-N-[2-(2,5-dimethoxyphenyl)ethyl]-4-(2-methoxy-4,5-dimethylphenyl)sulfonyl-1,1-dioxothiolan-3-amine
SMILESCOc1ccc(OC)c(CCN[C@H]2CS(=O)(=O)C[C@@H]2S(=O)(=O)c2cc(C)c(C)cc2OC)c1
InChIInChI=1S/C23H31NO7S2/c1-15-10-21(31-5)22(11-16(15)2)33(27,28)23-14-32(25,26)13-19(23)24-9-8-17-12-18(29-3)6-7-20(17)30-4/h6-7,10-12,19,23-24H,8-9,13-14H2,1-5H3/t19-,23-/m0/s1
InChIKeyVRCDGCNWBSBAFC-CVDCTZTESA-N
XLogP2.10
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.64
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-N-[2-(2,5-dimethoxyphenyl)ethyl]-4-(2-methoxy-4,5-dimethylphenyl)sulfonyl-1,1-dioxothiolan-3-amine?
The IUPAC name of (3S,4R)-N-[2-(2,5-dimethoxyphenyl)ethyl]-4-(2-methoxy-4,5-dimethylphenyl)sulfonyl-1,1-dioxothiolan-3-amine (CID 39775710) is (3S,4R)-N-[2-(2,5-dimethoxyphenyl)ethyl]-4-(2-methoxy-4,5-dimethylphenyl)sulfonyl-1,1-dioxothiolan-3-amine.
What is the SMILES notation for (3S,4R)-N-[2-(2,5-dimethoxyphenyl)ethyl]-4-(2-methoxy-4,5-dimethylphenyl)sulfonyl-1,1-dioxothiolan-3-amine?
The canonical SMILES for (3S,4R)-N-[2-(2,5-dimethoxyphenyl)ethyl]-4-(2-methoxy-4,5-dimethylphenyl)sulfonyl-1,1-dioxothiolan-3-amine is COc1ccc(OC)c(CCN[C@H]2CS(=O)(=O)C[C@@H]2S(=O)(=O)c2cc(C)c(C)cc2OC)c1.
What is the InChIKey of (3S,4R)-N-[2-(2,5-dimethoxyphenyl)ethyl]-4-(2-methoxy-4,5-dimethylphenyl)sulfonyl-1,1-dioxothiolan-3-amine?
The InChIKey is VRCDGCNWBSBAFC-CVDCTZTESA-N. The full InChI is InChI=1S/C23H31NO7S2/c1-15-10-21(31-5)22(11-16(15)2)33(27,28)23-14-32(25,26)13-19(23)24-9-8-17-12-18(29-3)6-7-20(17)30-4/h6-7,10-12,19,23-24H,8-9,13-14H2,1-5H3/t19-,23-/m0/s1.
What are the key properties of (3S,4R)-N-[2-(2,5-dimethoxyphenyl)ethyl]-4-(2-methoxy-4,5-dimethylphenyl)sulfonyl-1,1-dioxothiolan-3-amine?
(3S,4R)-N-[2-(2,5-dimethoxyphenyl)ethyl]-4-(2-methoxy-4,5-dimethylphenyl)sulfonyl-1,1-dioxothiolan-3-amine has a molecular weight of 497.64 g/mol, XLogP of 2.10, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-N-[2-(2,5-dimethoxyphenyl)ethyl]-4-(2-methoxy-4,5-dimethylphenyl)sulfonyl-1,1-dioxothiolan-3-amine is sourced from PubChem (CID 39775710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).