3-(benzimidazol-1-yl)-5-(2-chloro-4-fluorophenyl)-N-[(2R)-1-(4-methylsulfonylpiperazin-1-yl)propan-2-yl]benzamide

C28H29ClFN5O3S — CID 42641939

IUPAC3-(benzimidazol-1-yl)-5-(2-chloro-4-fluorophenyl)-N-[(2R)-1-(4-methylsulfonylpiperazin-1-yl)propan-2-yl]benzamide
SMILESC[C@H](CN1CCN(S(C)(=O)=O)CC1)NC(=O)c1cc(-c2ccc(F)cc2Cl)cc(-n2cnc3ccccc32)c1
InChIInChI=1S/C28H29ClFN5O3S/c1-19(17-33-9-11-34(12-10-33)39(2,37)38)32-28(36)21-13-20(24-8-7-22(30)16-25(24)29)14-23(15-21)35-18-31-26-5-3-4-6-27(26)35/h3-8,13-16,18-19H,9-12,17H2,1-2H3,(H,32,36)/t19-/m1/s1
InChIKeyRPJQRDFMNGMJMT-LJQANCHMSA-N
MW570.09 g/mol
LogP4.18
Rot. Bonds7

About 3-(benzimidazol-1-yl)-5-(2-chloro-4-fluorophenyl)-N-[(2R)-1-(4-methylsulfonylpiperazin-1-yl)propan-2-yl]benzamide

3-(benzimidazol-1-yl)-5-(2-chloro-4-fluorophenyl)-N-[(2R)-1-(4-methylsulfonylpiperazin-1-yl)propan-2-yl]benzamide (PubChem CID 42641939) has the molecular formula C28H29ClFN5O3S and a molecular weight of 570.09 g/mol. Its IUPAC name is 3-(benzimidazol-1-yl)-5-(2-chloro-4-fluorophenyl)-N-[(2R)-1-(4-methylsulfonylpiperazin-1-yl)propan-2-yl]benzamide.

Molecular Properties

Compound Name3-(benzimidazol-1-yl)-5-(2-chloro-4-fluorophenyl)-N-[(2R)-1-(4-methylsulfonylpiperazin-1-yl)propan-2-yl]benzamide
PubChem CID42641939
Molecular FormulaC28H29ClFN5O3S
Molecular Weight570.09 g/mol
Exact Mass569.17
IUPAC Name3-(benzimidazol-1-yl)-5-(2-chloro-4-fluorophenyl)-N-[(2R)-1-(4-methylsulfonylpiperazin-1-yl)propan-2-yl]benzamide
SMILESC[C@H](CN1CCN(S(C)(=O)=O)CC1)NC(=O)c1cc(-c2ccc(F)cc2Cl)cc(-n2cnc3ccccc32)c1
InChIInChI=1S/C28H29ClFN5O3S/c1-19(17-33-9-11-34(12-10-33)39(2,37)38)32-28(36)21-13-20(24-8-7-22(30)16-25(24)29)14-23(15-21)35-18-31-26-5-3-4-6-27(26)35/h3-8,13-16,18-19H,9-12,17H2,1-2H3,(H,32,36)/t19-/m1/s1
InChIKeyRPJQRDFMNGMJMT-LJQANCHMSA-N
XLogP4.18
TPSA87.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.09
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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3-(2-chloro-4-fluorophenyl)-N-(1-morpholin-4-ylpropan-2-yl)-5-(1,3-thiazol-5-yl)benzamide
CID 66678322
4-(benzimidazol-1-yl)-N-butan-2-ylbenzamide
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3-(4-methylphenyl)-N-[(2R)-1-(4-methylsulfonylpiperazin-1-yl)propan-2-yl]-5-(1,3-thiazol-2-yl)benzamide
CID 59432575
4-(benzimidazol-1-yl)-N-[(2S)-pentan-2-yl]benzamide
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3-(2-fluorophenyl)-N-(1-morpholin-4-ylpropan-2-yl)-5-(tetrazol-1-yl)benzamide
CID 76643056
3-(2-chloro-4-methylphenyl)-N-[1-(3-fluoropiperidin-1-yl)propan-2-yl]-5-(tetrazol-1-yl)benzamide
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CID 110880427
4-chloro-3-methylsulfonyl-N-[1-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl]benzamide
CID 86968929
1-[(4-methylsulfonylpiperazin-1-yl)methyl]benzimidazole
CID 18125983
3-[2-chloro-5-[5-methylsulfonyl-1-(3-pyrrolidin-1-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]-N-[(2S)-1-(5-fluoro-2,3-dihydroindol-1-yl)propan-2-yl]benzamide
CID 59785919
2-chloro-5-hydroxy-N-[(2S)-1-(4-phenylpiperazin-1-yl)propan-2-yl]benzamide
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Frequently Asked Questions

What is the IUPAC name of 3-(benzimidazol-1-yl)-5-(2-chloro-4-fluorophenyl)-N-[(2R)-1-(4-methylsulfonylpiperazin-1-yl)propan-2-yl]benzamide?
The IUPAC name of 3-(benzimidazol-1-yl)-5-(2-chloro-4-fluorophenyl)-N-[(2R)-1-(4-methylsulfonylpiperazin-1-yl)propan-2-yl]benzamide (CID 42641939) is 3-(benzimidazol-1-yl)-5-(2-chloro-4-fluorophenyl)-N-[(2R)-1-(4-methylsulfonylpiperazin-1-yl)propan-2-yl]benzamide.
What is the SMILES notation for 3-(benzimidazol-1-yl)-5-(2-chloro-4-fluorophenyl)-N-[(2R)-1-(4-methylsulfonylpiperazin-1-yl)propan-2-yl]benzamide?
The canonical SMILES for 3-(benzimidazol-1-yl)-5-(2-chloro-4-fluorophenyl)-N-[(2R)-1-(4-methylsulfonylpiperazin-1-yl)propan-2-yl]benzamide is C[C@H](CN1CCN(S(C)(=O)=O)CC1)NC(=O)c1cc(-c2ccc(F)cc2Cl)cc(-n2cnc3ccccc32)c1.
What is the InChIKey of 3-(benzimidazol-1-yl)-5-(2-chloro-4-fluorophenyl)-N-[(2R)-1-(4-methylsulfonylpiperazin-1-yl)propan-2-yl]benzamide?
The InChIKey is RPJQRDFMNGMJMT-LJQANCHMSA-N. The full InChI is InChI=1S/C28H29ClFN5O3S/c1-19(17-33-9-11-34(12-10-33)39(2,37)38)32-28(36)21-13-20(24-8-7-22(30)16-25(24)29)14-23(15-21)35-18-31-26-5-3-4-6-27(26)35/h3-8,13-16,18-19H,9-12,17H2,1-2H3,(H,32,36)/t19-/m1/s1.
What are the key properties of 3-(benzimidazol-1-yl)-5-(2-chloro-4-fluorophenyl)-N-[(2R)-1-(4-methylsulfonylpiperazin-1-yl)propan-2-yl]benzamide?
3-(benzimidazol-1-yl)-5-(2-chloro-4-fluorophenyl)-N-[(2R)-1-(4-methylsulfonylpiperazin-1-yl)propan-2-yl]benzamide has a molecular weight of 570.09 g/mol, XLogP of 4.18, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzimidazol-1-yl)-5-(2-chloro-4-fluorophenyl)-N-[(2R)-1-(4-methylsulfonylpiperazin-1-yl)propan-2-yl]benzamide is sourced from PubChem (CID 42641939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).