(3S,4R)-1-(2,5-dimethylphenyl)sulfonyl-4-(1-methylimidazol-4-yl)pyrrolidin-3-amine

C16H22N4O2S — CID 138006770

IUPAC(3S,4R)-1-(2,5-dimethylphenyl)sulfonyl-4-(1-methylimidazol-4-yl)pyrrolidin-3-amine
SMILESCc1ccc(C)c(S(=O)(=O)N2C[C@@H](N)[C@H](c3cn(C)cn3)C2)c1
InChIInChI=1S/C16H22N4O2S/c1-11-4-5-12(2)16(6-11)23(21,22)20-7-13(14(17)8-20)15-9-19(3)10-18-15/h4-6,9-10,13-14H,7-8,17H2,1-3H3/t13-,14-/m1/s1
InChIKeyKEIMXGOCWRIPOC-ZIAGYGMSSA-N
MW334.45 g/mol
LogP1.15
Rot. Bonds3

About (3S,4R)-1-(2,5-dimethylphenyl)sulfonyl-4-(1-methylimidazol-4-yl)pyrrolidin-3-amine

(3S,4R)-1-(2,5-dimethylphenyl)sulfonyl-4-(1-methylimidazol-4-yl)pyrrolidin-3-amine (PubChem CID 138006770) has the molecular formula C16H22N4O2S and a molecular weight of 334.45 g/mol. Its IUPAC name is (3S,4R)-1-(2,5-dimethylphenyl)sulfonyl-4-(1-methylimidazol-4-yl)pyrrolidin-3-amine.

Molecular Properties

Compound Name(3S,4R)-1-(2,5-dimethylphenyl)sulfonyl-4-(1-methylimidazol-4-yl)pyrrolidin-3-amine
PubChem CID138006770
Molecular FormulaC16H22N4O2S
Molecular Weight334.45 g/mol
Exact Mass334.15
IUPAC Name(3S,4R)-1-(2,5-dimethylphenyl)sulfonyl-4-(1-methylimidazol-4-yl)pyrrolidin-3-amine
SMILESCc1ccc(C)c(S(=O)(=O)N2C[C@@H](N)[C@H](c3cn(C)cn3)C2)c1
InChIInChI=1S/C16H22N4O2S/c1-11-4-5-12(2)16(6-11)23(21,22)20-7-13(14(17)8-20)15-9-19(3)10-18-15/h4-6,9-10,13-14H,7-8,17H2,1-3H3/t13-,14-/m1/s1
InChIKeyKEIMXGOCWRIPOC-ZIAGYGMSSA-N
XLogP1.15
TPSA81.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.45
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-(2,5-dimethylphenyl)sulfonyl-4-(1-methylimidazol-4-yl)pyrrolidin-3-amine?
The IUPAC name of (3S,4R)-1-(2,5-dimethylphenyl)sulfonyl-4-(1-methylimidazol-4-yl)pyrrolidin-3-amine (CID 138006770) is (3S,4R)-1-(2,5-dimethylphenyl)sulfonyl-4-(1-methylimidazol-4-yl)pyrrolidin-3-amine.
What is the SMILES notation for (3S,4R)-1-(2,5-dimethylphenyl)sulfonyl-4-(1-methylimidazol-4-yl)pyrrolidin-3-amine?
The canonical SMILES for (3S,4R)-1-(2,5-dimethylphenyl)sulfonyl-4-(1-methylimidazol-4-yl)pyrrolidin-3-amine is Cc1ccc(C)c(S(=O)(=O)N2C[C@@H](N)[C@H](c3cn(C)cn3)C2)c1.
What is the InChIKey of (3S,4R)-1-(2,5-dimethylphenyl)sulfonyl-4-(1-methylimidazol-4-yl)pyrrolidin-3-amine?
The InChIKey is KEIMXGOCWRIPOC-ZIAGYGMSSA-N. The full InChI is InChI=1S/C16H22N4O2S/c1-11-4-5-12(2)16(6-11)23(21,22)20-7-13(14(17)8-20)15-9-19(3)10-18-15/h4-6,9-10,13-14H,7-8,17H2,1-3H3/t13-,14-/m1/s1.
What are the key properties of (3S,4R)-1-(2,5-dimethylphenyl)sulfonyl-4-(1-methylimidazol-4-yl)pyrrolidin-3-amine?
(3S,4R)-1-(2,5-dimethylphenyl)sulfonyl-4-(1-methylimidazol-4-yl)pyrrolidin-3-amine has a molecular weight of 334.45 g/mol, XLogP of 1.15, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-(2,5-dimethylphenyl)sulfonyl-4-(1-methylimidazol-4-yl)pyrrolidin-3-amine is sourced from PubChem (CID 138006770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).