4-[5-chloro-6-fluoro-1-[[(2S)-4-propanoylmorpholin-2-yl]methyl]benzimidazol-2-yl]-3,5-difluorobenzenesulfonamide

C21H20ClF3N4O4S — CID 170067187

IUPAC4-[5-chloro-6-fluoro-1-[[(2S)-4-propanoylmorpholin-2-yl]methyl]benzimidazol-2-yl]-3,5-difluorobenzenesulfonamide
SMILESCCC(=O)N1CCO[C@@H](Cn2c(-c3c(F)cc(S(N)(=O)=O)cc3F)nc3cc(Cl)c(F)cc32)C1
InChIInChI=1S/C21H20ClF3N4O4S/c1-2-19(30)28-3-4-33-11(9-28)10-29-18-8-14(23)13(22)7-17(18)27-21(29)20-15(24)5-12(6-16(20)25)34(26,31)32/h5-8,11H,2-4,9-10H2,1H3,(H2,26,31,32)/t11-/m1/s1
InChIKeyXWCXPGILAHDAGU-LLVKDONJSA-N
MW516.93 g/mol
LogP3.06
Rot. Bonds5

About 4-[5-chloro-6-fluoro-1-[[(2S)-4-propanoylmorpholin-2-yl]methyl]benzimidazol-2-yl]-3,5-difluorobenzenesulfonamide

4-[5-chloro-6-fluoro-1-[[(2S)-4-propanoylmorpholin-2-yl]methyl]benzimidazol-2-yl]-3,5-difluorobenzenesulfonamide (PubChem CID 170067187) has the molecular formula C21H20ClF3N4O4S and a molecular weight of 516.93 g/mol. Its IUPAC name is 4-[5-chloro-6-fluoro-1-[[(2S)-4-propanoylmorpholin-2-yl]methyl]benzimidazol-2-yl]-3,5-difluorobenzenesulfonamide.

Molecular Properties

Compound Name4-[5-chloro-6-fluoro-1-[[(2S)-4-propanoylmorpholin-2-yl]methyl]benzimidazol-2-yl]-3,5-difluorobenzenesulfonamide
PubChem CID170067187
Molecular FormulaC21H20ClF3N4O4S
Molecular Weight516.93 g/mol
Exact Mass516.08
IUPAC Name4-[5-chloro-6-fluoro-1-[[(2S)-4-propanoylmorpholin-2-yl]methyl]benzimidazol-2-yl]-3,5-difluorobenzenesulfonamide
SMILESCCC(=O)N1CCO[C@@H](Cn2c(-c3c(F)cc(S(N)(=O)=O)cc3F)nc3cc(Cl)c(F)cc32)C1
InChIInChI=1S/C21H20ClF3N4O4S/c1-2-19(30)28-3-4-33-11(9-28)10-29-18-8-14(23)13(22)7-17(18)27-21(29)20-15(24)5-12(6-16(20)25)34(26,31)32/h5-8,11H,2-4,9-10H2,1H3,(H2,26,31,32)/t11-/m1/s1
InChIKeyXWCXPGILAHDAGU-LLVKDONJSA-N
XLogP3.06
TPSA107.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.93
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(2S)-2-[[2-[4-(aminosulfonimidoyl)-2-chloro-6-fluorophenyl]-5-methylbenzimidazol-1-yl]methyl]morpholin-4-yl]propan-1-one
CID 170067255
methyl (2S)-2-[[2-(4-carbamoyl-2,6-difluorophenyl)-5-methylbenzimidazol-1-yl]methyl]morpholine-4-carboxylate
CID 163637708
1-[4-[1-[[(2S)-4-acetylmorpholin-2-yl]methyl]-5-chloro-7-fluorobenzimidazol-2-yl]-3,5-difluorophenyl]pyrrolidin-2-one
CID 162729015
CID 174095072
CID 174095072
2-[[2-(4-bromo-2-chloro-6-fluorophenyl)-6-fluoro-5-methylbenzimidazol-1-yl]methyl]morpholine
CID 162729033
methyl (2S)-2-[[2-[2,6-difluoro-4-(methylcarbamoyl)phenyl]-5-methylimidazo[4,5-b]pyridin-1-yl]methyl]morpholine-4-carboxylate
CID 162729034
(2R)-2-[(2-chloro-4-sulfamoylanilino)methyl]-N-ethyl-N-methylmorpholine-4-carboxamide
CID 124565593
(4-chloroquinolin-2-yl)-(2-ethylmorpholin-4-yl)methanone
CID 63375773
[2-(bromomethyl)morpholin-4-yl]-(4-chloro-2,5-difluorophenyl)methanone
CID 82771247
(5-chloro-2-fluorophenyl)-(2-ethylmorpholin-4-yl)methanone
CID 60733638
ethyl 3-(2-amino-5-chloro-6-fluorobenzimidazol-1-yl)propanoate
CID 66078519
4-amino-1-[2-[(3,5-dimethylpyrazol-1-yl)methyl]morpholin-4-yl]pentan-1-one
CID 120565469

Frequently Asked Questions

What is the IUPAC name of 4-[5-chloro-6-fluoro-1-[[(2S)-4-propanoylmorpholin-2-yl]methyl]benzimidazol-2-yl]-3,5-difluorobenzenesulfonamide?
The IUPAC name of 4-[5-chloro-6-fluoro-1-[[(2S)-4-propanoylmorpholin-2-yl]methyl]benzimidazol-2-yl]-3,5-difluorobenzenesulfonamide (CID 170067187) is 4-[5-chloro-6-fluoro-1-[[(2S)-4-propanoylmorpholin-2-yl]methyl]benzimidazol-2-yl]-3,5-difluorobenzenesulfonamide.
What is the SMILES notation for 4-[5-chloro-6-fluoro-1-[[(2S)-4-propanoylmorpholin-2-yl]methyl]benzimidazol-2-yl]-3,5-difluorobenzenesulfonamide?
The canonical SMILES for 4-[5-chloro-6-fluoro-1-[[(2S)-4-propanoylmorpholin-2-yl]methyl]benzimidazol-2-yl]-3,5-difluorobenzenesulfonamide is CCC(=O)N1CCO[C@@H](Cn2c(-c3c(F)cc(S(N)(=O)=O)cc3F)nc3cc(Cl)c(F)cc32)C1.
What is the InChIKey of 4-[5-chloro-6-fluoro-1-[[(2S)-4-propanoylmorpholin-2-yl]methyl]benzimidazol-2-yl]-3,5-difluorobenzenesulfonamide?
The InChIKey is XWCXPGILAHDAGU-LLVKDONJSA-N. The full InChI is InChI=1S/C21H20ClF3N4O4S/c1-2-19(30)28-3-4-33-11(9-28)10-29-18-8-14(23)13(22)7-17(18)27-21(29)20-15(24)5-12(6-16(20)25)34(26,31)32/h5-8,11H,2-4,9-10H2,1H3,(H2,26,31,32)/t11-/m1/s1.
What are the key properties of 4-[5-chloro-6-fluoro-1-[[(2S)-4-propanoylmorpholin-2-yl]methyl]benzimidazol-2-yl]-3,5-difluorobenzenesulfonamide?
4-[5-chloro-6-fluoro-1-[[(2S)-4-propanoylmorpholin-2-yl]methyl]benzimidazol-2-yl]-3,5-difluorobenzenesulfonamide has a molecular weight of 516.93 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-chloro-6-fluoro-1-[[(2S)-4-propanoylmorpholin-2-yl]methyl]benzimidazol-2-yl]-3,5-difluorobenzenesulfonamide is sourced from PubChem (CID 170067187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).