N-[[4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]methyl]-3-methylaniline

C22H25FN4O2S — CID 90405704

IUPACN-[[4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]methyl]-3-methylaniline
SMILESCc1cccc(NCC2CN(S(=O)(=O)c3cn(C)cn3)CC2c2ccc(F)cc2)c1
InChIInChI=1S/C22H25FN4O2S/c1-16-4-3-5-20(10-16)24-11-18-12-27(30(28,29)22-14-26(2)15-25-22)13-21(18)17-6-8-19(23)9-7-17/h3-10,14-15,18,21,24H,11-13H2,1-2H3
InChIKeyWRVMIULKQYTKAT-UHFFFAOYSA-N
MW428.53 g/mol
LogP3.38
Rot. Bonds6

About N-[[4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]methyl]-3-methylaniline

N-[[4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]methyl]-3-methylaniline (PubChem CID 90405704) has the molecular formula C22H25FN4O2S and a molecular weight of 428.53 g/mol. Its IUPAC name is N-[[4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]methyl]-3-methylaniline.

Molecular Properties

Compound NameN-[[4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]methyl]-3-methylaniline
PubChem CID90405704
Molecular FormulaC22H25FN4O2S
Molecular Weight428.53 g/mol
Exact Mass428.17
IUPAC NameN-[[4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]methyl]-3-methylaniline
SMILESCc1cccc(NCC2CN(S(=O)(=O)c3cn(C)cn3)CC2c2ccc(F)cc2)c1
InChIInChI=1S/C22H25FN4O2S/c1-16-4-3-5-20(10-16)24-11-18-12-27(30(28,29)22-14-26(2)15-25-22)13-21(18)17-6-8-19(23)9-7-17/h3-10,14-15,18,21,24H,11-13H2,1-2H3
InChIKeyWRVMIULKQYTKAT-UHFFFAOYSA-N
XLogP3.38
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.53
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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-(2-{(4-Cyanophenyl)[(1-Methyl-1h-Imidazol-5-Yl)methyl]amino}ethyl)-1-Methyl-1h-Imidazole-4-Sulfonamide
CID 11294760
N-{2-[(4-cyanophenyl)[(1-methyl-1H-imidazol-5-yl)methyl]amino]ethyl}-N-(cyclohexylmethyl)-1-methyl-1H-imidazole-4-sulfonamide
CID 11248965
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
4-fluoro-N-(1H-imidazol-2-ylmethyl)-N-(2-phenylphenyl)benzene-1-sulfonamide
CID 121231398
tert-Butylphenyl imidazolylphenyl sulfonamide
CID 3792751
US9656955, Example 652
CID 86295441
US9656955, Example 540
CID 86295651
US9656955, Example 351
CID 86295652
(3R,4S)-N-[(1R)-2,3-dihydro-1H-inden-1-yl]-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine
CID 145953294
US9656955, Example 327
CID 86296289
3-[[(3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]amino]benzonitrile
CID 86296489

Frequently Asked Questions

What is the IUPAC name of N-[[4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]methyl]-3-methylaniline?
The IUPAC name of N-[[4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]methyl]-3-methylaniline (CID 90405704) is N-[[4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]methyl]-3-methylaniline.
What is the SMILES notation for N-[[4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]methyl]-3-methylaniline?
The canonical SMILES for N-[[4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]methyl]-3-methylaniline is Cc1cccc(NCC2CN(S(=O)(=O)c3cn(C)cn3)CC2c2ccc(F)cc2)c1.
What is the InChIKey of N-[[4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]methyl]-3-methylaniline?
The InChIKey is WRVMIULKQYTKAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN4O2S/c1-16-4-3-5-20(10-16)24-11-18-12-27(30(28,29)22-14-26(2)15-25-22)13-21(18)17-6-8-19(23)9-7-17/h3-10,14-15,18,21,24H,11-13H2,1-2H3.
What are the key properties of N-[[4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]methyl]-3-methylaniline?
N-[[4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]methyl]-3-methylaniline has a molecular weight of 428.53 g/mol, XLogP of 3.38, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]methyl]-3-methylaniline is sourced from PubChem (CID 90405704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).