(3S,4R)-4-(2-methoxy-4,5-dimethylphenyl)sulfonyl-N-(2-methyl-2-piperidin-1-ylpropyl)-1,1-dioxothiolan-3-amine

C22H36N2O5S2 — CID 21006589

IUPAC(3S,4R)-4-(2-methoxy-4,5-dimethylphenyl)sulfonyl-N-(2-methyl-2-piperidin-1-ylpropyl)-1,1-dioxothiolan-3-amine
SMILESCOc1cc(C)c(C)cc1S(=O)(=O)[C@H]1CS(=O)(=O)C[C@@H]1NCC(C)(C)N1CCCCC1
InChIInChI=1S/C22H36N2O5S2/c1-16-11-19(29-5)20(12-17(16)2)31(27,28)21-14-30(25,26)13-18(21)23-15-22(3,4)24-9-7-6-8-10-24/h11-12,18,21,23H,6-10,13-15H2,1-5H3/t18-,21-/m0/s1
InChIKeyNNRRSHPPJSDOPF-RXVVDRJESA-N
MW472.67 g/mol
LogP2.11
Rot. Bonds7

About (3S,4R)-4-(2-methoxy-4,5-dimethylphenyl)sulfonyl-N-(2-methyl-2-piperidin-1-ylpropyl)-1,1-dioxothiolan-3-amine

(3S,4R)-4-(2-methoxy-4,5-dimethylphenyl)sulfonyl-N-(2-methyl-2-piperidin-1-ylpropyl)-1,1-dioxothiolan-3-amine (PubChem CID 21006589) has the molecular formula C22H36N2O5S2 and a molecular weight of 472.67 g/mol. Its IUPAC name is (3S,4R)-4-(2-methoxy-4,5-dimethylphenyl)sulfonyl-N-(2-methyl-2-piperidin-1-ylpropyl)-1,1-dioxothiolan-3-amine.

Molecular Properties

Compound Name(3S,4R)-4-(2-methoxy-4,5-dimethylphenyl)sulfonyl-N-(2-methyl-2-piperidin-1-ylpropyl)-1,1-dioxothiolan-3-amine
PubChem CID21006589
Molecular FormulaC22H36N2O5S2
Molecular Weight472.67 g/mol
Exact Mass472.21
IUPAC Name(3S,4R)-4-(2-methoxy-4,5-dimethylphenyl)sulfonyl-N-(2-methyl-2-piperidin-1-ylpropyl)-1,1-dioxothiolan-3-amine
SMILESCOc1cc(C)c(C)cc1S(=O)(=O)[C@H]1CS(=O)(=O)C[C@@H]1NCC(C)(C)N1CCCCC1
InChIInChI=1S/C22H36N2O5S2/c1-16-11-19(29-5)20(12-17(16)2)31(27,28)21-14-30(25,26)13-18(21)23-15-22(3,4)24-9-7-6-8-10-24/h11-12,18,21,23H,6-10,13-15H2,1-5H3/t18-,21-/m0/s1
InChIKeyNNRRSHPPJSDOPF-RXVVDRJESA-N
XLogP2.11
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.67
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-(2-methoxy-4,5-dimethylphenyl)sulfonyl-N-(2-methyl-2-piperidin-1-ylpropyl)-1,1-dioxothiolan-3-amine?
The IUPAC name of (3S,4R)-4-(2-methoxy-4,5-dimethylphenyl)sulfonyl-N-(2-methyl-2-piperidin-1-ylpropyl)-1,1-dioxothiolan-3-amine (CID 21006589) is (3S,4R)-4-(2-methoxy-4,5-dimethylphenyl)sulfonyl-N-(2-methyl-2-piperidin-1-ylpropyl)-1,1-dioxothiolan-3-amine.
What is the SMILES notation for (3S,4R)-4-(2-methoxy-4,5-dimethylphenyl)sulfonyl-N-(2-methyl-2-piperidin-1-ylpropyl)-1,1-dioxothiolan-3-amine?
The canonical SMILES for (3S,4R)-4-(2-methoxy-4,5-dimethylphenyl)sulfonyl-N-(2-methyl-2-piperidin-1-ylpropyl)-1,1-dioxothiolan-3-amine is COc1cc(C)c(C)cc1S(=O)(=O)[C@H]1CS(=O)(=O)C[C@@H]1NCC(C)(C)N1CCCCC1.
What is the InChIKey of (3S,4R)-4-(2-methoxy-4,5-dimethylphenyl)sulfonyl-N-(2-methyl-2-piperidin-1-ylpropyl)-1,1-dioxothiolan-3-amine?
The InChIKey is NNRRSHPPJSDOPF-RXVVDRJESA-N. The full InChI is InChI=1S/C22H36N2O5S2/c1-16-11-19(29-5)20(12-17(16)2)31(27,28)21-14-30(25,26)13-18(21)23-15-22(3,4)24-9-7-6-8-10-24/h11-12,18,21,23H,6-10,13-15H2,1-5H3/t18-,21-/m0/s1.
What are the key properties of (3S,4R)-4-(2-methoxy-4,5-dimethylphenyl)sulfonyl-N-(2-methyl-2-piperidin-1-ylpropyl)-1,1-dioxothiolan-3-amine?
(3S,4R)-4-(2-methoxy-4,5-dimethylphenyl)sulfonyl-N-(2-methyl-2-piperidin-1-ylpropyl)-1,1-dioxothiolan-3-amine has a molecular weight of 472.67 g/mol, XLogP of 2.11, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-(2-methoxy-4,5-dimethylphenyl)sulfonyl-N-(2-methyl-2-piperidin-1-ylpropyl)-1,1-dioxothiolan-3-amine is sourced from PubChem (CID 21006589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).