5-cyclopropyl-4-[[(1S,4S)-5-(3,5-dichlorophenyl)sulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-2-fluoro-N-methylsulfonylbenzamide

C23H24Cl2FN3O5S2 — CID 118353554

IUPAC5-cyclopropyl-4-[[(1S,4S)-5-(3,5-dichlorophenyl)sulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-2-fluoro-N-methylsulfonylbenzamide
SMILESCS(=O)(=O)NC(=O)c1cc(C2CC2)c(CN2C[C@@H]3C[C@H]2CN3S(=O)(=O)c2cc(Cl)cc(Cl)c2)cc1F
InChIInChI=1S/C23H24Cl2FN3O5S2/c1-35(31,32)27-23(30)21-9-20(13-2-3-13)14(4-22(21)26)10-28-11-18-8-17(28)12-29(18)36(33,34)19-6-15(24)5-16(25)7-19/h4-7,9,13,17-18H,2-3,8,10-12H2,1H3,(H,27,30)/t17-,18-/m0/s1
InChIKeyFNJIUESWEDONLG-ROUUACIJSA-N
MW576.50 g/mol
LogP3.35
Rot. Bonds7

About 5-cyclopropyl-4-[[(1S,4S)-5-(3,5-dichlorophenyl)sulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-2-fluoro-N-methylsulfonylbenzamide

5-cyclopropyl-4-[[(1S,4S)-5-(3,5-dichlorophenyl)sulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-2-fluoro-N-methylsulfonylbenzamide (PubChem CID 118353554) has the molecular formula C23H24Cl2FN3O5S2 and a molecular weight of 576.50 g/mol. Its IUPAC name is 5-cyclopropyl-4-[[(1S,4S)-5-(3,5-dichlorophenyl)sulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-2-fluoro-N-methylsulfonylbenzamide.

Molecular Properties

Compound Name5-cyclopropyl-4-[[(1S,4S)-5-(3,5-dichlorophenyl)sulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-2-fluoro-N-methylsulfonylbenzamide
PubChem CID118353554
Molecular FormulaC23H24Cl2FN3O5S2
Molecular Weight576.50 g/mol
Exact Mass575.05
IUPAC Name5-cyclopropyl-4-[[(1S,4S)-5-(3,5-dichlorophenyl)sulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-2-fluoro-N-methylsulfonylbenzamide
SMILESCS(=O)(=O)NC(=O)c1cc(C2CC2)c(CN2C[C@@H]3C[C@H]2CN3S(=O)(=O)c2cc(Cl)cc(Cl)c2)cc1F
InChIInChI=1S/C23H24Cl2FN3O5S2/c1-35(31,32)27-23(30)21-9-20(13-2-3-13)14(4-22(21)26)10-28-11-18-8-17(28)12-29(18)36(33,34)19-6-15(24)5-16(25)7-19/h4-7,9,13,17-18H,2-3,8,10-12H2,1H3,(H,27,30)/t17-,18-/m0/s1
InChIKeyFNJIUESWEDONLG-ROUUACIJSA-N
XLogP3.35
TPSA103.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.50
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-4-[[(1S,4S)-5-(3,5-dichlorophenyl)sulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-2-fluoro-N-methylsulfonylbenzamide?
The IUPAC name of 5-cyclopropyl-4-[[(1S,4S)-5-(3,5-dichlorophenyl)sulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-2-fluoro-N-methylsulfonylbenzamide (CID 118353554) is 5-cyclopropyl-4-[[(1S,4S)-5-(3,5-dichlorophenyl)sulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-2-fluoro-N-methylsulfonylbenzamide.
What is the SMILES notation for 5-cyclopropyl-4-[[(1S,4S)-5-(3,5-dichlorophenyl)sulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-2-fluoro-N-methylsulfonylbenzamide?
The canonical SMILES for 5-cyclopropyl-4-[[(1S,4S)-5-(3,5-dichlorophenyl)sulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-2-fluoro-N-methylsulfonylbenzamide is CS(=O)(=O)NC(=O)c1cc(C2CC2)c(CN2C[C@@H]3C[C@H]2CN3S(=O)(=O)c2cc(Cl)cc(Cl)c2)cc1F.
What is the InChIKey of 5-cyclopropyl-4-[[(1S,4S)-5-(3,5-dichlorophenyl)sulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-2-fluoro-N-methylsulfonylbenzamide?
The InChIKey is FNJIUESWEDONLG-ROUUACIJSA-N. The full InChI is InChI=1S/C23H24Cl2FN3O5S2/c1-35(31,32)27-23(30)21-9-20(13-2-3-13)14(4-22(21)26)10-28-11-18-8-17(28)12-29(18)36(33,34)19-6-15(24)5-16(25)7-19/h4-7,9,13,17-18H,2-3,8,10-12H2,1H3,(H,27,30)/t17-,18-/m0/s1.
What are the key properties of 5-cyclopropyl-4-[[(1S,4S)-5-(3,5-dichlorophenyl)sulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-2-fluoro-N-methylsulfonylbenzamide?
5-cyclopropyl-4-[[(1S,4S)-5-(3,5-dichlorophenyl)sulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-2-fluoro-N-methylsulfonylbenzamide has a molecular weight of 576.50 g/mol, XLogP of 3.35, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-4-[[(1S,4S)-5-(3,5-dichlorophenyl)sulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-2-fluoro-N-methylsulfonylbenzamide is sourced from PubChem (CID 118353554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).