(3S,4S)-1-(1-methylimidazol-4-yl)sulfonyl-N,4-diphenylpyrrolidin-3-amine

C20H22N4O2S — CID 90405045

IUPAC(3S,4S)-1-(1-methylimidazol-4-yl)sulfonyl-N,4-diphenylpyrrolidin-3-amine
SMILESCn1cnc(S(=O)(=O)N2C[C@H](c3ccccc3)[C@H](Nc3ccccc3)C2)c1
InChIInChI=1S/C20H22N4O2S/c1-23-14-20(21-15-23)27(25,26)24-12-18(16-8-4-2-5-9-16)19(13-24)22-17-10-6-3-7-11-17/h2-11,14-15,18-19,22H,12-13H2,1H3/t18-,19-/m1/s1
InChIKeyFRPYSHYFXSVLBY-RTBURBONSA-N
MW382.49 g/mol
LogP2.69
Rot. Bonds5

About (3S,4S)-1-(1-methylimidazol-4-yl)sulfonyl-N,4-diphenylpyrrolidin-3-amine

(3S,4S)-1-(1-methylimidazol-4-yl)sulfonyl-N,4-diphenylpyrrolidin-3-amine (PubChem CID 90405045) has the molecular formula C20H22N4O2S and a molecular weight of 382.49 g/mol. Its IUPAC name is (3S,4S)-1-(1-methylimidazol-4-yl)sulfonyl-N,4-diphenylpyrrolidin-3-amine.

Molecular Properties

Compound Name(3S,4S)-1-(1-methylimidazol-4-yl)sulfonyl-N,4-diphenylpyrrolidin-3-amine
PubChem CID90405045
Molecular FormulaC20H22N4O2S
Molecular Weight382.49 g/mol
Exact Mass382.15
IUPAC Name(3S,4S)-1-(1-methylimidazol-4-yl)sulfonyl-N,4-diphenylpyrrolidin-3-amine
SMILESCn1cnc(S(=O)(=O)N2C[C@H](c3ccccc3)[C@H](Nc3ccccc3)C2)c1
InChIInChI=1S/C20H22N4O2S/c1-23-14-20(21-15-23)27(25,26)24-12-18(16-8-4-2-5-9-16)19(13-24)22-17-10-6-3-7-11-17/h2-11,14-15,18-19,22H,12-13H2,1H3/t18-,19-/m1/s1
InChIKeyFRPYSHYFXSVLBY-RTBURBONSA-N
XLogP2.69
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-(1-methylimidazol-4-yl)sulfonyl-N,4-diphenylpyrrolidin-3-amine?
The IUPAC name of (3S,4S)-1-(1-methylimidazol-4-yl)sulfonyl-N,4-diphenylpyrrolidin-3-amine (CID 90405045) is (3S,4S)-1-(1-methylimidazol-4-yl)sulfonyl-N,4-diphenylpyrrolidin-3-amine.
What is the SMILES notation for (3S,4S)-1-(1-methylimidazol-4-yl)sulfonyl-N,4-diphenylpyrrolidin-3-amine?
The canonical SMILES for (3S,4S)-1-(1-methylimidazol-4-yl)sulfonyl-N,4-diphenylpyrrolidin-3-amine is Cn1cnc(S(=O)(=O)N2C[C@H](c3ccccc3)[C@H](Nc3ccccc3)C2)c1.
What is the InChIKey of (3S,4S)-1-(1-methylimidazol-4-yl)sulfonyl-N,4-diphenylpyrrolidin-3-amine?
The InChIKey is FRPYSHYFXSVLBY-RTBURBONSA-N. The full InChI is InChI=1S/C20H22N4O2S/c1-23-14-20(21-15-23)27(25,26)24-12-18(16-8-4-2-5-9-16)19(13-24)22-17-10-6-3-7-11-17/h2-11,14-15,18-19,22H,12-13H2,1H3/t18-,19-/m1/s1.
What are the key properties of (3S,4S)-1-(1-methylimidazol-4-yl)sulfonyl-N,4-diphenylpyrrolidin-3-amine?
(3S,4S)-1-(1-methylimidazol-4-yl)sulfonyl-N,4-diphenylpyrrolidin-3-amine has a molecular weight of 382.49 g/mol, XLogP of 2.69, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-(1-methylimidazol-4-yl)sulfonyl-N,4-diphenylpyrrolidin-3-amine is sourced from PubChem (CID 90405045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).