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

C22H22Cl2FN3O3S — CID 118120404

IUPAC5-cyclopropyl-4-[[(1S,4S)-5-(3,5-dichlorophenyl)sulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-2-fluorobenzamide
SMILESNC(=O)c1cc(C2CC2)c(CN2C[C@@H]3C[C@H]2CN3S(=O)(=O)c2cc(Cl)cc(Cl)c2)cc1F
InChIInChI=1S/C22H22Cl2FN3O3S/c23-14-4-15(24)6-18(5-14)32(30,31)28-11-16-7-17(28)10-27(16)9-13-3-21(25)20(22(26)29)8-19(13)12-1-2-12/h3-6,8,12,16-17H,1-2,7,9-11H2,(H2,26,29)/t16-,17-/m0/s1
InChIKeyFCTRCSDOQULOAY-IRXDYDNUSA-N
MW498.41 g/mol
LogP3.76
Rot. Bonds6

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

5-cyclopropyl-4-[[(1S,4S)-5-(3,5-dichlorophenyl)sulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-2-fluorobenzamide (PubChem CID 118120404) has the molecular formula C22H22Cl2FN3O3S and a molecular weight of 498.41 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-fluorobenzamide.

Molecular Properties

Compound Name5-cyclopropyl-4-[[(1S,4S)-5-(3,5-dichlorophenyl)sulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-2-fluorobenzamide
PubChem CID118120404
Molecular FormulaC22H22Cl2FN3O3S
Molecular Weight498.41 g/mol
Exact Mass497.07
IUPAC Name5-cyclopropyl-4-[[(1S,4S)-5-(3,5-dichlorophenyl)sulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-2-fluorobenzamide
SMILESNC(=O)c1cc(C2CC2)c(CN2C[C@@H]3C[C@H]2CN3S(=O)(=O)c2cc(Cl)cc(Cl)c2)cc1F
InChIInChI=1S/C22H22Cl2FN3O3S/c23-14-4-15(24)6-18(5-14)32(30,31)28-11-16-7-17(28)10-27(16)9-13-3-21(25)20(22(26)29)8-19(13)12-1-2-12/h3-6,8,12,16-17H,1-2,7,9-11H2,(H2,26,29)/t16-,17-/m0/s1
InChIKeyFCTRCSDOQULOAY-IRXDYDNUSA-N
XLogP3.76
TPSA83.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.41
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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-fluorobenzamide?
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-fluorobenzamide (CID 118120404) is 5-cyclopropyl-4-[[(1S,4S)-5-(3,5-dichlorophenyl)sulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-2-fluorobenzamide.
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-fluorobenzamide?
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-fluorobenzamide is 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-fluorobenzamide?
The InChIKey is FCTRCSDOQULOAY-IRXDYDNUSA-N. The full InChI is InChI=1S/C22H22Cl2FN3O3S/c23-14-4-15(24)6-18(5-14)32(30,31)28-11-16-7-17(28)10-27(16)9-13-3-21(25)20(22(26)29)8-19(13)12-1-2-12/h3-6,8,12,16-17H,1-2,7,9-11H2,(H2,26,29)/t16-,17-/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-fluorobenzamide?
5-cyclopropyl-4-[[(1S,4S)-5-(3,5-dichlorophenyl)sulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-2-fluorobenzamide has a molecular weight of 498.41 g/mol, XLogP of 3.76, 6 rotatable bonds, 1 hydrogen bond donors, and 4 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-fluorobenzamide is sourced from PubChem (CID 118120404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).