3-[[(3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]amino]benzonitrile

C21H21N5O2S — CID 86296489

IUPAC3-[[(3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]amino]benzonitrile
SMILESCn1cnc(S(=O)(=O)N2C[C@H](Nc3cccc(C#N)c3)[C@@H](c3ccccc3)C2)c1
InChIInChI=1S/C21H21N5O2S/c1-25-14-21(23-15-25)29(27,28)26-12-19(17-7-3-2-4-8-17)20(13-26)24-18-9-5-6-16(10-18)11-22/h2-10,14-15,19-20,24H,12-13H2,1H3/t19-,20+/m1/s1
InChIKeyJOHFQUHPHIDMNM-UXHICEINSA-N
MW407.50 g/mol
LogP2.56
Rot. Bonds5

About 3-[[(3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]amino]benzonitrile

3-[[(3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]amino]benzonitrile (PubChem CID 86296489) has the molecular formula C21H21N5O2S and a molecular weight of 407.50 g/mol. Its IUPAC name is 3-[[(3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]amino]benzonitrile.

Molecular Properties

Compound Name3-[[(3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]amino]benzonitrile
PubChem CID86296489
Molecular FormulaC21H21N5O2S
Molecular Weight407.50 g/mol
Exact Mass407.14
IUPAC Name3-[[(3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]amino]benzonitrile
SMILESCn1cnc(S(=O)(=O)N2C[C@H](Nc3cccc(C#N)c3)[C@@H](c3ccccc3)C2)c1
InChIInChI=1S/C21H21N5O2S/c1-25-14-21(23-15-25)29(27,28)26-12-19(17-7-3-2-4-8-17)20(13-26)24-18-9-5-6-16(10-18)11-22/h2-10,14-15,19-20,24H,12-13H2,1H3/t19-,20+/m1/s1
InChIKeyJOHFQUHPHIDMNM-UXHICEINSA-N
XLogP2.56
TPSA91.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.50
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-{2-[(4-cyanophenyl)[(1-methyl-1H-imidazol-5-yl)methyl]amino]ethyl}-1-methyl-N-[(2-methylphenyl)methyl]-1H-imidazole-4-sulfonamide
CID 11191318
N-benzyl-N-{6-cyano-1-[(1-methyl-1H-imidazol-5-yl)methyl]-1,2,3,4-tetrahydroquinolin-3-yl}-1-methyl-1H-imidazole-4-sulfonamide
CID 11237384
N-Benzyl-N-(2-{(4-Cyanophenyl)[(1-Methyl-1h-Imidazol-5-Yl)methyl]amino}ethyl)-1-Methyl-1h-Imidazole-4-Sulfonamide
CID 11294760
N-{6-cyano-1-[(1-methyl-1H-imidazol-5-yl)methyl]-1,2,3,4-tetrahydroquinolin-3-yl}-1-methyl-N-(2-methylprop-2-en-1-yl)-1H-imidazole-4-sulfonamide
CID 11363291
N-{2-[(4-cyanophenyl)[(1-methyl-1H-imidazol-5-yl)methyl]amino]ethyl}-N-(cyclohexylmethyl)-1-methyl-1H-imidazole-4-sulfonamide
CID 11248965
N-{2-[(4-cyanophenyl)[(1-methyl-1H-imidazol-5-yl)methyl]amino]ethyl}-1-methyl-N-[(4-phenylphenyl)methyl]-1H-imidazole-4-sulfonamide
CID 11330505
N-(4-cyanobenzyl)-N-(2-{(4-cyanophenyl)[(1-methyl-1H-imidazol-5-yl)methyl]amino}ethyl)-1-methyl-1H-imidazole-4-sulfonamide
CID 16086182
1-methyl-N-(2-{[(1-methyl-1H-imidazol-5-yl)methyl](4-phenylphenyl)amino}ethyl)-N-[(2-methylphenyl)methyl]-1H-imidazole-4-sulfonamide
CID 23646363
N-{6-cyano-1-[(1-methyl-1H-imidazol-5-yl)methyl]-1,2,3,4-tetrahydroquinolin-3-yl}-1-methyl-N-[(2-methylphenyl)methyl]-1H-imidazole-4-sulfonamide
CID 11329760
US9656955, Example 652
CID 86295441
US9656955, Example 540
CID 86295651
US9656955, Example 351
CID 86295652

Frequently Asked Questions

What is the IUPAC name of 3-[[(3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]amino]benzonitrile?
The IUPAC name of 3-[[(3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]amino]benzonitrile (CID 86296489) is 3-[[(3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]amino]benzonitrile.
What is the SMILES notation for 3-[[(3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]amino]benzonitrile?
The canonical SMILES for 3-[[(3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]amino]benzonitrile is Cn1cnc(S(=O)(=O)N2C[C@H](Nc3cccc(C#N)c3)[C@@H](c3ccccc3)C2)c1.
What is the InChIKey of 3-[[(3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]amino]benzonitrile?
The InChIKey is JOHFQUHPHIDMNM-UXHICEINSA-N. The full InChI is InChI=1S/C21H21N5O2S/c1-25-14-21(23-15-25)29(27,28)26-12-19(17-7-3-2-4-8-17)20(13-26)24-18-9-5-6-16(10-18)11-22/h2-10,14-15,19-20,24H,12-13H2,1H3/t19-,20+/m1/s1.
What are the key properties of 3-[[(3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]amino]benzonitrile?
3-[[(3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]amino]benzonitrile has a molecular weight of 407.50 g/mol, XLogP of 2.56, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]amino]benzonitrile is sourced from PubChem (CID 86296489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).