5-cyclopropyl-4-[[(2S)-2-[(3,4-dichlorophenyl)methyl]morpholin-4-yl]methyl]-2-fluoro-N-methylsulfonylbenzamide

C23H25Cl2FN2O4S — CID 118111004

IUPAC5-cyclopropyl-4-[[(2S)-2-[(3,4-dichlorophenyl)methyl]morpholin-4-yl]methyl]-2-fluoro-N-methylsulfonylbenzamide
SMILESCS(=O)(=O)NC(=O)c1cc(C2CC2)c(CN2CCO[C@@H](Cc3ccc(Cl)c(Cl)c3)C2)cc1F
InChIInChI=1S/C23H25Cl2FN2O4S/c1-33(30,31)27-23(29)19-11-18(15-3-4-15)16(10-22(19)26)12-28-6-7-32-17(13-28)8-14-2-5-20(24)21(25)9-14/h2,5,9-11,15,17H,3-4,6-8,12-13H2,1H3,(H,27,29)/t17-/m0/s1
InChIKeySQHCXAPOOMTODU-KRWDZBQOSA-N
MW515.43 g/mol
LogP4.14
Rot. Bonds7

About 5-cyclopropyl-4-[[(2S)-2-[(3,4-dichlorophenyl)methyl]morpholin-4-yl]methyl]-2-fluoro-N-methylsulfonylbenzamide

5-cyclopropyl-4-[[(2S)-2-[(3,4-dichlorophenyl)methyl]morpholin-4-yl]methyl]-2-fluoro-N-methylsulfonylbenzamide (PubChem CID 118111004) has the molecular formula C23H25Cl2FN2O4S and a molecular weight of 515.43 g/mol. Its IUPAC name is 5-cyclopropyl-4-[[(2S)-2-[(3,4-dichlorophenyl)methyl]morpholin-4-yl]methyl]-2-fluoro-N-methylsulfonylbenzamide.

Molecular Properties

Compound Name5-cyclopropyl-4-[[(2S)-2-[(3,4-dichlorophenyl)methyl]morpholin-4-yl]methyl]-2-fluoro-N-methylsulfonylbenzamide
PubChem CID118111004
Molecular FormulaC23H25Cl2FN2O4S
Molecular Weight515.43 g/mol
Exact Mass514.09
IUPAC Name5-cyclopropyl-4-[[(2S)-2-[(3,4-dichlorophenyl)methyl]morpholin-4-yl]methyl]-2-fluoro-N-methylsulfonylbenzamide
SMILESCS(=O)(=O)NC(=O)c1cc(C2CC2)c(CN2CCO[C@@H](Cc3ccc(Cl)c(Cl)c3)C2)cc1F
InChIInChI=1S/C23H25Cl2FN2O4S/c1-33(30,31)27-23(29)19-11-18(15-3-4-15)16(10-22(19)26)12-28-6-7-32-17(13-28)8-14-2-5-20(24)21(25)9-14/h2,5,9-11,15,17H,3-4,6-8,12-13H2,1H3,(H,27,29)/t17-/m0/s1
InChIKeySQHCXAPOOMTODU-KRWDZBQOSA-N
XLogP4.14
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.43
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-4-[[(2S)-2-[(3,4-dichlorophenyl)methyl]morpholin-4-yl]methyl]-2-fluoro-N-methylsulfonylbenzamide?
The IUPAC name of 5-cyclopropyl-4-[[(2S)-2-[(3,4-dichlorophenyl)methyl]morpholin-4-yl]methyl]-2-fluoro-N-methylsulfonylbenzamide (CID 118111004) is 5-cyclopropyl-4-[[(2S)-2-[(3,4-dichlorophenyl)methyl]morpholin-4-yl]methyl]-2-fluoro-N-methylsulfonylbenzamide.
What is the SMILES notation for 5-cyclopropyl-4-[[(2S)-2-[(3,4-dichlorophenyl)methyl]morpholin-4-yl]methyl]-2-fluoro-N-methylsulfonylbenzamide?
The canonical SMILES for 5-cyclopropyl-4-[[(2S)-2-[(3,4-dichlorophenyl)methyl]morpholin-4-yl]methyl]-2-fluoro-N-methylsulfonylbenzamide is CS(=O)(=O)NC(=O)c1cc(C2CC2)c(CN2CCO[C@@H](Cc3ccc(Cl)c(Cl)c3)C2)cc1F.
What is the InChIKey of 5-cyclopropyl-4-[[(2S)-2-[(3,4-dichlorophenyl)methyl]morpholin-4-yl]methyl]-2-fluoro-N-methylsulfonylbenzamide?
The InChIKey is SQHCXAPOOMTODU-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H25Cl2FN2O4S/c1-33(30,31)27-23(29)19-11-18(15-3-4-15)16(10-22(19)26)12-28-6-7-32-17(13-28)8-14-2-5-20(24)21(25)9-14/h2,5,9-11,15,17H,3-4,6-8,12-13H2,1H3,(H,27,29)/t17-/m0/s1.
What are the key properties of 5-cyclopropyl-4-[[(2S)-2-[(3,4-dichlorophenyl)methyl]morpholin-4-yl]methyl]-2-fluoro-N-methylsulfonylbenzamide?
5-cyclopropyl-4-[[(2S)-2-[(3,4-dichlorophenyl)methyl]morpholin-4-yl]methyl]-2-fluoro-N-methylsulfonylbenzamide has a molecular weight of 515.43 g/mol, XLogP of 4.14, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-4-[[(2S)-2-[(3,4-dichlorophenyl)methyl]morpholin-4-yl]methyl]-2-fluoro-N-methylsulfonylbenzamide is sourced from PubChem (CID 118111004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).