1-(1-methylimidazol-4-yl)sulfonyl-N-(2-methylphenyl)-4-phenylpyrrolidin-3-amine

C21H24N4O2S — CID 90405893

IUPAC1-(1-methylimidazol-4-yl)sulfonyl-N-(2-methylphenyl)-4-phenylpyrrolidin-3-amine
SMILESCc1ccccc1NC1CN(S(=O)(=O)c2cn(C)cn2)CC1c1ccccc1
InChIInChI=1S/C21H24N4O2S/c1-16-8-6-7-11-19(16)23-20-13-25(12-18(20)17-9-4-3-5-10-17)28(26,27)21-14-24(2)15-22-21/h3-11,14-15,18,20,23H,12-13H2,1-2H3
InChIKeyDITQXHOILRJOOM-UHFFFAOYSA-N
MW396.52 g/mol
LogP3.00
Rot. Bonds5

About 1-(1-methylimidazol-4-yl)sulfonyl-N-(2-methylphenyl)-4-phenylpyrrolidin-3-amine

1-(1-methylimidazol-4-yl)sulfonyl-N-(2-methylphenyl)-4-phenylpyrrolidin-3-amine (PubChem CID 90405893) has the molecular formula C21H24N4O2S and a molecular weight of 396.52 g/mol. Its IUPAC name is 1-(1-methylimidazol-4-yl)sulfonyl-N-(2-methylphenyl)-4-phenylpyrrolidin-3-amine.

Molecular Properties

Compound Name1-(1-methylimidazol-4-yl)sulfonyl-N-(2-methylphenyl)-4-phenylpyrrolidin-3-amine
PubChem CID90405893
Molecular FormulaC21H24N4O2S
Molecular Weight396.52 g/mol
Exact Mass396.16
IUPAC Name1-(1-methylimidazol-4-yl)sulfonyl-N-(2-methylphenyl)-4-phenylpyrrolidin-3-amine
SMILESCc1ccccc1NC1CN(S(=O)(=O)c2cn(C)cn2)CC1c1ccccc1
InChIInChI=1S/C21H24N4O2S/c1-16-8-6-7-11-19(16)23-20-13-25(12-18(20)17-9-4-3-5-10-17)28(26,27)21-14-24(2)15-22-21/h3-11,14-15,18,20,23H,12-13H2,1-2H3
InChIKeyDITQXHOILRJOOM-UHFFFAOYSA-N
XLogP3.00
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.52
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(1-methylimidazol-4-yl)sulfonyl-N-(2-methylphenyl)-4-phenylpyrrolidin-3-amine?
The IUPAC name of 1-(1-methylimidazol-4-yl)sulfonyl-N-(2-methylphenyl)-4-phenylpyrrolidin-3-amine (CID 90405893) is 1-(1-methylimidazol-4-yl)sulfonyl-N-(2-methylphenyl)-4-phenylpyrrolidin-3-amine.
What is the SMILES notation for 1-(1-methylimidazol-4-yl)sulfonyl-N-(2-methylphenyl)-4-phenylpyrrolidin-3-amine?
The canonical SMILES for 1-(1-methylimidazol-4-yl)sulfonyl-N-(2-methylphenyl)-4-phenylpyrrolidin-3-amine is Cc1ccccc1NC1CN(S(=O)(=O)c2cn(C)cn2)CC1c1ccccc1.
What is the InChIKey of 1-(1-methylimidazol-4-yl)sulfonyl-N-(2-methylphenyl)-4-phenylpyrrolidin-3-amine?
The InChIKey is DITQXHOILRJOOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O2S/c1-16-8-6-7-11-19(16)23-20-13-25(12-18(20)17-9-4-3-5-10-17)28(26,27)21-14-24(2)15-22-21/h3-11,14-15,18,20,23H,12-13H2,1-2H3.
What are the key properties of 1-(1-methylimidazol-4-yl)sulfonyl-N-(2-methylphenyl)-4-phenylpyrrolidin-3-amine?
1-(1-methylimidazol-4-yl)sulfonyl-N-(2-methylphenyl)-4-phenylpyrrolidin-3-amine has a molecular weight of 396.52 g/mol, XLogP of 3.00, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methylimidazol-4-yl)sulfonyl-N-(2-methylphenyl)-4-phenylpyrrolidin-3-amine is sourced from PubChem (CID 90405893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).