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

C21H34N2O5S2 — CID 21006588

IUPAC(3S,4R)-4-(2-methoxy-4,5-dimethylphenyl)sulfonyl-N-(2-methyl-2-pyrrolidin-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)N1CCCC1
InChIInChI=1S/C21H34N2O5S2/c1-15-10-18(28-5)19(11-16(15)2)30(26,27)20-13-29(24,25)12-17(20)22-14-21(3,4)23-8-6-7-9-23/h10-11,17,20,22H,6-9,12-14H2,1-5H3/t17-,20-/m0/s1
InChIKeyIWKUHLFSKZTNOP-PXNSSMCTSA-N
MW458.65 g/mol
LogP1.72
Rot. Bonds7

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

(3S,4R)-4-(2-methoxy-4,5-dimethylphenyl)sulfonyl-N-(2-methyl-2-pyrrolidin-1-ylpropyl)-1,1-dioxothiolan-3-amine (PubChem CID 21006588) has the molecular formula C21H34N2O5S2 and a molecular weight of 458.65 g/mol. Its IUPAC name is (3S,4R)-4-(2-methoxy-4,5-dimethylphenyl)sulfonyl-N-(2-methyl-2-pyrrolidin-1-ylpropyl)-1,1-dioxothiolan-3-amine.

Molecular Properties

Compound Name(3S,4R)-4-(2-methoxy-4,5-dimethylphenyl)sulfonyl-N-(2-methyl-2-pyrrolidin-1-ylpropyl)-1,1-dioxothiolan-3-amine
PubChem CID21006588
Molecular FormulaC21H34N2O5S2
Molecular Weight458.65 g/mol
Exact Mass458.19
IUPAC Name(3S,4R)-4-(2-methoxy-4,5-dimethylphenyl)sulfonyl-N-(2-methyl-2-pyrrolidin-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)N1CCCC1
InChIInChI=1S/C21H34N2O5S2/c1-15-10-18(28-5)19(11-16(15)2)30(26,27)20-13-29(24,25)12-17(20)22-14-21(3,4)23-8-6-7-9-23/h10-11,17,20,22H,6-9,12-14H2,1-5H3/t17-,20-/m0/s1
InChIKeyIWKUHLFSKZTNOP-PXNSSMCTSA-N
XLogP1.72
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.65
LogP ≤ 51.72
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-pyrrolidin-1-ylpropyl)-1,1-dioxothiolan-3-amine?
The IUPAC name of (3S,4R)-4-(2-methoxy-4,5-dimethylphenyl)sulfonyl-N-(2-methyl-2-pyrrolidin-1-ylpropyl)-1,1-dioxothiolan-3-amine (CID 21006588) is (3S,4R)-4-(2-methoxy-4,5-dimethylphenyl)sulfonyl-N-(2-methyl-2-pyrrolidin-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-pyrrolidin-1-ylpropyl)-1,1-dioxothiolan-3-amine?
The canonical SMILES for (3S,4R)-4-(2-methoxy-4,5-dimethylphenyl)sulfonyl-N-(2-methyl-2-pyrrolidin-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)N1CCCC1.
What is the InChIKey of (3S,4R)-4-(2-methoxy-4,5-dimethylphenyl)sulfonyl-N-(2-methyl-2-pyrrolidin-1-ylpropyl)-1,1-dioxothiolan-3-amine?
The InChIKey is IWKUHLFSKZTNOP-PXNSSMCTSA-N. The full InChI is InChI=1S/C21H34N2O5S2/c1-15-10-18(28-5)19(11-16(15)2)30(26,27)20-13-29(24,25)12-17(20)22-14-21(3,4)23-8-6-7-9-23/h10-11,17,20,22H,6-9,12-14H2,1-5H3/t17-,20-/m0/s1.
What are the key properties of (3S,4R)-4-(2-methoxy-4,5-dimethylphenyl)sulfonyl-N-(2-methyl-2-pyrrolidin-1-ylpropyl)-1,1-dioxothiolan-3-amine?
(3S,4R)-4-(2-methoxy-4,5-dimethylphenyl)sulfonyl-N-(2-methyl-2-pyrrolidin-1-ylpropyl)-1,1-dioxothiolan-3-amine has a molecular weight of 458.65 g/mol, XLogP of 1.72, 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-pyrrolidin-1-ylpropyl)-1,1-dioxothiolan-3-amine is sourced from PubChem (CID 21006588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).