3-[(3R,4R)-3-(dimethylamino)-4-methylsulfanylpyrrolidin-1-yl]sulfonyl-N,N-dimethylbenzamide

C16H25N3O3S2 — CID 124859619

IUPAC3-[(3R,4R)-3-(dimethylamino)-4-methylsulfanylpyrrolidin-1-yl]sulfonyl-N,N-dimethylbenzamide
SMILESCS[C@@H]1CN(S(=O)(=O)c2cccc(C(=O)N(C)C)c2)C[C@H]1N(C)C
InChIInChI=1S/C16H25N3O3S2/c1-17(2)14-10-19(11-15(14)23-5)24(21,22)13-8-6-7-12(9-13)16(20)18(3)4/h6-9,14-15H,10-11H2,1-5H3/t14-,15-/m1/s1
InChIKeyFSGFFWODVDENCJ-HUUCEWRRSA-N
MW371.53 g/mol
LogP1.05
Rot. Bonds5

About 3-[(3R,4R)-3-(dimethylamino)-4-methylsulfanylpyrrolidin-1-yl]sulfonyl-N,N-dimethylbenzamide

3-[(3R,4R)-3-(dimethylamino)-4-methylsulfanylpyrrolidin-1-yl]sulfonyl-N,N-dimethylbenzamide (PubChem CID 124859619) has the molecular formula C16H25N3O3S2 and a molecular weight of 371.53 g/mol. Its IUPAC name is 3-[(3R,4R)-3-(dimethylamino)-4-methylsulfanylpyrrolidin-1-yl]sulfonyl-N,N-dimethylbenzamide.

Molecular Properties

Compound Name3-[(3R,4R)-3-(dimethylamino)-4-methylsulfanylpyrrolidin-1-yl]sulfonyl-N,N-dimethylbenzamide
PubChem CID124859619
Molecular FormulaC16H25N3O3S2
Molecular Weight371.53 g/mol
Exact Mass371.13
IUPAC Name3-[(3R,4R)-3-(dimethylamino)-4-methylsulfanylpyrrolidin-1-yl]sulfonyl-N,N-dimethylbenzamide
SMILESCS[C@@H]1CN(S(=O)(=O)c2cccc(C(=O)N(C)C)c2)C[C@H]1N(C)C
InChIInChI=1S/C16H25N3O3S2/c1-17(2)14-10-19(11-15(14)23-5)24(21,22)13-8-6-7-12(9-13)16(20)18(3)4/h6-9,14-15H,10-11H2,1-5H3/t14-,15-/m1/s1
InChIKeyFSGFFWODVDENCJ-HUUCEWRRSA-N
XLogP1.05
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.53
LogP ≤ 51.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(3R,4R)-3-(dimethylamino)-4-methylsulfanylpyrrolidin-1-yl]sulfonyl-N,N-dimethylbenzamide?
The IUPAC name of 3-[(3R,4R)-3-(dimethylamino)-4-methylsulfanylpyrrolidin-1-yl]sulfonyl-N,N-dimethylbenzamide (CID 124859619) is 3-[(3R,4R)-3-(dimethylamino)-4-methylsulfanylpyrrolidin-1-yl]sulfonyl-N,N-dimethylbenzamide.
What is the SMILES notation for 3-[(3R,4R)-3-(dimethylamino)-4-methylsulfanylpyrrolidin-1-yl]sulfonyl-N,N-dimethylbenzamide?
The canonical SMILES for 3-[(3R,4R)-3-(dimethylamino)-4-methylsulfanylpyrrolidin-1-yl]sulfonyl-N,N-dimethylbenzamide is CS[C@@H]1CN(S(=O)(=O)c2cccc(C(=O)N(C)C)c2)C[C@H]1N(C)C.
What is the InChIKey of 3-[(3R,4R)-3-(dimethylamino)-4-methylsulfanylpyrrolidin-1-yl]sulfonyl-N,N-dimethylbenzamide?
The InChIKey is FSGFFWODVDENCJ-HUUCEWRRSA-N. The full InChI is InChI=1S/C16H25N3O3S2/c1-17(2)14-10-19(11-15(14)23-5)24(21,22)13-8-6-7-12(9-13)16(20)18(3)4/h6-9,14-15H,10-11H2,1-5H3/t14-,15-/m1/s1.
What are the key properties of 3-[(3R,4R)-3-(dimethylamino)-4-methylsulfanylpyrrolidin-1-yl]sulfonyl-N,N-dimethylbenzamide?
3-[(3R,4R)-3-(dimethylamino)-4-methylsulfanylpyrrolidin-1-yl]sulfonyl-N,N-dimethylbenzamide has a molecular weight of 371.53 g/mol, XLogP of 1.05, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R,4R)-3-(dimethylamino)-4-methylsulfanylpyrrolidin-1-yl]sulfonyl-N,N-dimethylbenzamide is sourced from PubChem (CID 124859619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).