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

C21H34N2O5S2 — CID 21006573

IUPAC(3S,4R)-4-(4-methoxy-2,5-dimethylphenyl)sulfonyl-N-(2-methyl-2-pyrrolidin-1-ylpropyl)-1,1-dioxothiolan-3-amine
SMILESCOc1cc(C)c(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2NCC(C)(C)N2CCCC2)cc1C
InChIInChI=1S/C21H34N2O5S2/c1-15-11-19(16(2)10-18(15)28-5)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
InChIKeyJQQDZLPLABGOOF-PXNSSMCTSA-N
MW458.65 g/mol
LogP1.72
Rot. Bonds7

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

(3S,4R)-4-(4-methoxy-2,5-dimethylphenyl)sulfonyl-N-(2-methyl-2-pyrrolidin-1-ylpropyl)-1,1-dioxothiolan-3-amine (PubChem CID 21006573) has the molecular formula C21H34N2O5S2 and a molecular weight of 458.65 g/mol. Its IUPAC name is (3S,4R)-4-(4-methoxy-2,5-dimethylphenyl)sulfonyl-N-(2-methyl-2-pyrrolidin-1-ylpropyl)-1,1-dioxothiolan-3-amine.

Molecular Properties

Compound Name(3S,4R)-4-(4-methoxy-2,5-dimethylphenyl)sulfonyl-N-(2-methyl-2-pyrrolidin-1-ylpropyl)-1,1-dioxothiolan-3-amine
PubChem CID21006573
Molecular FormulaC21H34N2O5S2
Molecular Weight458.65 g/mol
Exact Mass458.19
IUPAC Name(3S,4R)-4-(4-methoxy-2,5-dimethylphenyl)sulfonyl-N-(2-methyl-2-pyrrolidin-1-ylpropyl)-1,1-dioxothiolan-3-amine
SMILESCOc1cc(C)c(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2NCC(C)(C)N2CCCC2)cc1C
InChIInChI=1S/C21H34N2O5S2/c1-15-11-19(16(2)10-18(15)28-5)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
InChIKeyJQQDZLPLABGOOF-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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Related Compounds

(3S,4R)-4-(2-methoxy-4,5-dimethylphenyl)sulfonyl-N-(2-methyl-2-morpholin-4-ylpropyl)-1,1-dioxothiolan-3-amine
CID 21006590
(3S,4R)-4-(4-methoxyphenyl)sulfonyl-N-(2-methyl-2-piperidin-1-ylpropyl)-1,1-dioxothiolan-3-amine
CID 21006157
(3S,4R)-4-(4-methoxy-2,5-dimethylphenyl)sulfonyl-N-[2-(3-methoxyphenyl)ethyl]-1,1-dioxothiolan-3-amine
CID 39775547
N-[(3S,4R)-4-(2-methoxy-4,5-dimethylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]-N',N'-dimethylethane-1,2-diamine
CID 39775622
(3S,4R)-N-[(2-chlorophenyl)methyl]-4-(2-methoxy-4,5-dimethylphenyl)sulfonyl-1,1-dioxothiolan-3-amine
CID 39775649
(3S,4R)-4-(2-methoxy-4,5-dimethylphenyl)sulfonyl-N-[(4-methoxyphenyl)methyl]-1,1-dioxothiolan-3-amine
CID 39775655
(3S,4R)-N-[2-(2,5-dimethoxyphenyl)ethyl]-4-(2-methoxy-4,5-dimethylphenyl)sulfonyl-1,1-dioxothiolan-3-amine
CID 39775710
1-[(3S,4R)-4-(4-methoxy-2,5-dimethylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]piperidine-4-carboxamide
CID 39775556
ethyl 1-[(3S,4R)-4-(4-methoxy-2,5-dimethylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]piperidine-4-carboxylate
CID 39775571
(3R,4S)-3-(4-methoxy-2,5-dimethylphenyl)sulfonyl-4-(4-phenylpiperazin-1-yl)thiolane 1,1-dioxide
CID 39775554
N-[2-[[(3S,4R)-4-(2-methoxy-5-methylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]amino]ethyl]acetamide
CID 39775465
methyl 2-[[(3S,4R)-4-(4-methoxy-3-methylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]amino]acetate
CID 39775353

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-(4-methoxy-2,5-dimethylphenyl)sulfonyl-N-(2-methyl-2-pyrrolidin-1-ylpropyl)-1,1-dioxothiolan-3-amine?
The IUPAC name of (3S,4R)-4-(4-methoxy-2,5-dimethylphenyl)sulfonyl-N-(2-methyl-2-pyrrolidin-1-ylpropyl)-1,1-dioxothiolan-3-amine (CID 21006573) is (3S,4R)-4-(4-methoxy-2,5-dimethylphenyl)sulfonyl-N-(2-methyl-2-pyrrolidin-1-ylpropyl)-1,1-dioxothiolan-3-amine.
What is the SMILES notation for (3S,4R)-4-(4-methoxy-2,5-dimethylphenyl)sulfonyl-N-(2-methyl-2-pyrrolidin-1-ylpropyl)-1,1-dioxothiolan-3-amine?
The canonical SMILES for (3S,4R)-4-(4-methoxy-2,5-dimethylphenyl)sulfonyl-N-(2-methyl-2-pyrrolidin-1-ylpropyl)-1,1-dioxothiolan-3-amine is COc1cc(C)c(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2NCC(C)(C)N2CCCC2)cc1C.
What is the InChIKey of (3S,4R)-4-(4-methoxy-2,5-dimethylphenyl)sulfonyl-N-(2-methyl-2-pyrrolidin-1-ylpropyl)-1,1-dioxothiolan-3-amine?
The InChIKey is JQQDZLPLABGOOF-PXNSSMCTSA-N. The full InChI is InChI=1S/C21H34N2O5S2/c1-15-11-19(16(2)10-18(15)28-5)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-(4-methoxy-2,5-dimethylphenyl)sulfonyl-N-(2-methyl-2-pyrrolidin-1-ylpropyl)-1,1-dioxothiolan-3-amine?
(3S,4R)-4-(4-methoxy-2,5-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-(4-methoxy-2,5-dimethylphenyl)sulfonyl-N-(2-methyl-2-pyrrolidin-1-ylpropyl)-1,1-dioxothiolan-3-amine is sourced from PubChem (CID 21006573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).