2-methoxy-5-[[(3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]amino]benzonitrile

C22H23N5O3S — CID 90407118

IUPAC2-methoxy-5-[[(3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]amino]benzonitrile
SMILESCOc1ccc(N[C@@H]2CN(S(=O)(=O)c3cn(C)cn3)C[C@H]2c2ccccc2)cc1C#N
InChIInChI=1S/C22H23N5O3S/c1-26-14-22(24-15-26)31(28,29)27-12-19(16-6-4-3-5-7-16)20(13-27)25-18-8-9-21(30-2)17(10-18)11-23/h3-10,14-15,19-20,25H,12-13H2,1-2H3/t19-,20+/m0/s1
InChIKeyQECVDTJEBQOSNU-VQTJNVASSA-N
MW437.53 g/mol
LogP2.57
Rot. Bonds6

About 2-methoxy-5-[[(3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]amino]benzonitrile

2-methoxy-5-[[(3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]amino]benzonitrile (PubChem CID 90407118) has the molecular formula C22H23N5O3S and a molecular weight of 437.53 g/mol. Its IUPAC name is 2-methoxy-5-[[(3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]amino]benzonitrile.

Molecular Properties

Compound Name2-methoxy-5-[[(3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]amino]benzonitrile
PubChem CID90407118
Molecular FormulaC22H23N5O3S
Molecular Weight437.53 g/mol
Exact Mass437.15
IUPAC Name2-methoxy-5-[[(3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]amino]benzonitrile
SMILESCOc1ccc(N[C@@H]2CN(S(=O)(=O)c3cn(C)cn3)C[C@H]2c2ccccc2)cc1C#N
InChIInChI=1S/C22H23N5O3S/c1-26-14-22(24-15-26)31(28,29)27-12-19(16-6-4-3-5-7-16)20(13-27)25-18-8-9-21(30-2)17(10-18)11-23/h3-10,14-15,19-20,25H,12-13H2,1-2H3/t19-,20+/m0/s1
InChIKeyQECVDTJEBQOSNU-VQTJNVASSA-N
XLogP2.57
TPSA100.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.53
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

N-(2,3-dihydro-1H-inden-5-yl)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine
CID 140653739
(3R,4S)-N-[3,4-bis(trifluoromethyl)phenyl]-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine
CID 90407512
(3S,4R)-N-(3-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine
CID 90404978
2-fluoro-3-[[1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]amino]benzonitrile
CID 90404923
4-fluoro-3-[[(3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]amino]benzonitrile
CID 86297668
2-cyano-N-[(3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]benzamide
CID 90405692
(3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenyl-N-(3-piperidin-4-ylphenyl)pyrrolidin-3-amine
CID 90404828
4-(3-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-phenylpyrrolidin-3-amine
CID 90404613
4-cyano-N-[(3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]benzamide
CID 90404515
N-[1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]benzamide
CID 90406554
N-(3-chloro-4-fluorophenyl)-4-(3-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine
CID 90404157
N-(2,3-difluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine
CID 90406946

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-5-[[(3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]amino]benzonitrile?
The IUPAC name of 2-methoxy-5-[[(3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]amino]benzonitrile (CID 90407118) is 2-methoxy-5-[[(3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]amino]benzonitrile.
What is the SMILES notation for 2-methoxy-5-[[(3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]amino]benzonitrile?
The canonical SMILES for 2-methoxy-5-[[(3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]amino]benzonitrile is COc1ccc(N[C@@H]2CN(S(=O)(=O)c3cn(C)cn3)C[C@H]2c2ccccc2)cc1C#N.
What is the InChIKey of 2-methoxy-5-[[(3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]amino]benzonitrile?
The InChIKey is QECVDTJEBQOSNU-VQTJNVASSA-N. The full InChI is InChI=1S/C22H23N5O3S/c1-26-14-22(24-15-26)31(28,29)27-12-19(16-6-4-3-5-7-16)20(13-27)25-18-8-9-21(30-2)17(10-18)11-23/h3-10,14-15,19-20,25H,12-13H2,1-2H3/t19-,20+/m0/s1.
What are the key properties of 2-methoxy-5-[[(3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]amino]benzonitrile?
2-methoxy-5-[[(3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]amino]benzonitrile has a molecular weight of 437.53 g/mol, XLogP of 2.57, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-5-[[(3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]amino]benzonitrile is sourced from PubChem (CID 90407118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).