4-[[(2R)-2-[(2-chloro-4-fluorophenyl)methyl]morpholin-4-yl]methyl]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide

C23H25ClF2N2O4S — CID 118110539

IUPAC4-[[(2R)-2-[(2-chloro-4-fluorophenyl)methyl]morpholin-4-yl]methyl]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide
SMILESCS(=O)(=O)NC(=O)c1cc(C2CC2)c(CN2CCO[C@H](Cc3ccc(F)cc3Cl)C2)cc1F
InChIInChI=1S/C23H25ClF2N2O4S/c1-33(30,31)27-23(29)20-11-19(14-2-3-14)16(9-22(20)26)12-28-6-7-32-18(13-28)8-15-4-5-17(25)10-21(15)24/h4-5,9-11,14,18H,2-3,6-8,12-13H2,1H3,(H,27,29)/t18-/m1/s1
InChIKeyOBLNMGFBACQBBP-GOSISDBHSA-N
MW498.98 g/mol
LogP3.63
Rot. Bonds7

About 4-[[(2R)-2-[(2-chloro-4-fluorophenyl)methyl]morpholin-4-yl]methyl]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide

4-[[(2R)-2-[(2-chloro-4-fluorophenyl)methyl]morpholin-4-yl]methyl]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide (PubChem CID 118110539) has the molecular formula C23H25ClF2N2O4S and a molecular weight of 498.98 g/mol. Its IUPAC name is 4-[[(2R)-2-[(2-chloro-4-fluorophenyl)methyl]morpholin-4-yl]methyl]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide.

Molecular Properties

Compound Name4-[[(2R)-2-[(2-chloro-4-fluorophenyl)methyl]morpholin-4-yl]methyl]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide
PubChem CID118110539
Molecular FormulaC23H25ClF2N2O4S
Molecular Weight498.98 g/mol
Exact Mass498.12
IUPAC Name4-[[(2R)-2-[(2-chloro-4-fluorophenyl)methyl]morpholin-4-yl]methyl]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide
SMILESCS(=O)(=O)NC(=O)c1cc(C2CC2)c(CN2CCO[C@H](Cc3ccc(F)cc3Cl)C2)cc1F
InChIInChI=1S/C23H25ClF2N2O4S/c1-33(30,31)27-23(29)20-11-19(14-2-3-14)16(9-22(20)26)12-28-6-7-32-18(13-28)8-15-4-5-17(25)10-21(15)24/h4-5,9-11,14,18H,2-3,6-8,12-13H2,1H3,(H,27,29)/t18-/m1/s1
InChIKeyOBLNMGFBACQBBP-GOSISDBHSA-N
XLogP3.63
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.98
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2R)-2-[(2-chloro-4-fluorophenyl)methyl]morpholin-4-yl]methyl]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide?
The IUPAC name of 4-[[(2R)-2-[(2-chloro-4-fluorophenyl)methyl]morpholin-4-yl]methyl]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide (CID 118110539) is 4-[[(2R)-2-[(2-chloro-4-fluorophenyl)methyl]morpholin-4-yl]methyl]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide.
What is the SMILES notation for 4-[[(2R)-2-[(2-chloro-4-fluorophenyl)methyl]morpholin-4-yl]methyl]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide?
The canonical SMILES for 4-[[(2R)-2-[(2-chloro-4-fluorophenyl)methyl]morpholin-4-yl]methyl]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide is CS(=O)(=O)NC(=O)c1cc(C2CC2)c(CN2CCO[C@H](Cc3ccc(F)cc3Cl)C2)cc1F.
What is the InChIKey of 4-[[(2R)-2-[(2-chloro-4-fluorophenyl)methyl]morpholin-4-yl]methyl]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide?
The InChIKey is OBLNMGFBACQBBP-GOSISDBHSA-N. The full InChI is InChI=1S/C23H25ClF2N2O4S/c1-33(30,31)27-23(29)20-11-19(14-2-3-14)16(9-22(20)26)12-28-6-7-32-18(13-28)8-15-4-5-17(25)10-21(15)24/h4-5,9-11,14,18H,2-3,6-8,12-13H2,1H3,(H,27,29)/t18-/m1/s1.
What are the key properties of 4-[[(2R)-2-[(2-chloro-4-fluorophenyl)methyl]morpholin-4-yl]methyl]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide?
4-[[(2R)-2-[(2-chloro-4-fluorophenyl)methyl]morpholin-4-yl]methyl]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide has a molecular weight of 498.98 g/mol, XLogP of 3.63, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2R)-2-[(2-chloro-4-fluorophenyl)methyl]morpholin-4-yl]methyl]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide is sourced from PubChem (CID 118110539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).