2-chloro-N-[[(3S,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]methyl]-4-methylbenzamide

C23H24ClFN4O3S — CID 159032550

IUPAC2-chloro-N-[[(3S,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]methyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NC[C@H]2CN(S(=O)(=O)c3cn(C)cn3)C[C@@H]2c2ccc(F)cc2)c(Cl)c1
InChIInChI=1S/C23H24ClFN4O3S/c1-15-3-8-19(21(24)9-15)23(30)26-10-17-11-29(33(31,32)22-13-28(2)14-27-22)12-20(17)16-4-6-18(25)7-5-16/h3-9,13-14,17,20H,10-12H2,1-2H3,(H,26,30)/t17-,20+/m0/s1
InChIKeyNDHITLQEYMQNRF-FXAWDEMLSA-N
MW490.99 g/mol
LogP3.36
Rot. Bonds6

About 2-chloro-N-[[(3S,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]methyl]-4-methylbenzamide

2-chloro-N-[[(3S,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]methyl]-4-methylbenzamide (PubChem CID 159032550) has the molecular formula C23H24ClFN4O3S and a molecular weight of 490.99 g/mol. Its IUPAC name is 2-chloro-N-[[(3S,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]methyl]-4-methylbenzamide.

Molecular Properties

Compound Name2-chloro-N-[[(3S,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]methyl]-4-methylbenzamide
PubChem CID159032550
Molecular FormulaC23H24ClFN4O3S
Molecular Weight490.99 g/mol
Exact Mass490.12
IUPAC Name2-chloro-N-[[(3S,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]methyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NC[C@H]2CN(S(=O)(=O)c3cn(C)cn3)C[C@@H]2c2ccc(F)cc2)c(Cl)c1
InChIInChI=1S/C23H24ClFN4O3S/c1-15-3-8-19(21(24)9-15)23(30)26-10-17-11-29(33(31,32)22-13-28(2)14-27-22)12-20(17)16-4-6-18(25)7-5-16/h3-9,13-14,17,20H,10-12H2,1-2H3,(H,26,30)/t17-,20+/m0/s1
InChIKeyNDHITLQEYMQNRF-FXAWDEMLSA-N
XLogP3.36
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.99
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-chloro-N-[[(3S,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]methyl]-4-methylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[[(3S,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]methyl]-4-methylbenzamide?
The IUPAC name of 2-chloro-N-[[(3S,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]methyl]-4-methylbenzamide (CID 159032550) is 2-chloro-N-[[(3S,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]methyl]-4-methylbenzamide.
What is the SMILES notation for 2-chloro-N-[[(3S,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]methyl]-4-methylbenzamide?
The canonical SMILES for 2-chloro-N-[[(3S,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]methyl]-4-methylbenzamide is Cc1ccc(C(=O)NC[C@H]2CN(S(=O)(=O)c3cn(C)cn3)C[C@@H]2c2ccc(F)cc2)c(Cl)c1.
What is the InChIKey of 2-chloro-N-[[(3S,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]methyl]-4-methylbenzamide?
The InChIKey is NDHITLQEYMQNRF-FXAWDEMLSA-N. The full InChI is InChI=1S/C23H24ClFN4O3S/c1-15-3-8-19(21(24)9-15)23(30)26-10-17-11-29(33(31,32)22-13-28(2)14-27-22)12-20(17)16-4-6-18(25)7-5-16/h3-9,13-14,17,20H,10-12H2,1-2H3,(H,26,30)/t17-,20+/m0/s1.
What are the key properties of 2-chloro-N-[[(3S,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]methyl]-4-methylbenzamide?
2-chloro-N-[[(3S,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]methyl]-4-methylbenzamide has a molecular weight of 490.99 g/mol, XLogP of 3.36, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[[(3S,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]methyl]-4-methylbenzamide is sourced from PubChem (CID 159032550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).