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

C27H29Cl2FN3O3S- — CID 163784594

IUPAC5-cyclopropyl-N-cyclopropylsulfinyl-4-[[(1S,4S)-5-[(1S)-1-(3,5-dichlorophenyl)ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-2-fluoro-N-oxidobenzamide
SMILESC[C@@H](c1cc(Cl)cc(Cl)c1)N1C[C@@H]2C[C@H]1CN2Cc1cc(F)c(C(=O)N([O-])S(=O)C2CC2)cc1C1CC1
InChIInChI=1S/C27H29Cl2FN3O3S/c1-15(17-6-19(28)9-20(29)7-17)32-14-21-10-22(32)13-31(21)12-18-8-26(30)25(11-24(18)16-2-3-16)27(34)33(35)37(36)23-4-5-23/h6-9,11,15-16,21-23H,2-5,10,12-14H2,1H3/q-1/t15-,21-,22-,37?/m0/s1
InChIKeyWQIBGEOVKJELDK-UDGUPIIFSA-N
MW565.52 g/mol
LogP5.80
Rot. Bonds8

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

5-cyclopropyl-N-cyclopropylsulfinyl-4-[[(1S,4S)-5-[(1S)-1-(3,5-dichlorophenyl)ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-2-fluoro-N-oxidobenzamide (PubChem CID 163784594) has the molecular formula C27H29Cl2FN3O3S- and a molecular weight of 565.52 g/mol. Its IUPAC name is 5-cyclopropyl-N-cyclopropylsulfinyl-4-[[(1S,4S)-5-[(1S)-1-(3,5-dichlorophenyl)ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-2-fluoro-N-oxidobenzamide.

Molecular Properties

Compound Name5-cyclopropyl-N-cyclopropylsulfinyl-4-[[(1S,4S)-5-[(1S)-1-(3,5-dichlorophenyl)ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-2-fluoro-N-oxidobenzamide
PubChem CID163784594
Molecular FormulaC27H29Cl2FN3O3S-
Molecular Weight565.52 g/mol
Exact Mass564.13
IUPAC Name5-cyclopropyl-N-cyclopropylsulfinyl-4-[[(1S,4S)-5-[(1S)-1-(3,5-dichlorophenyl)ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-2-fluoro-N-oxidobenzamide
SMILESC[C@@H](c1cc(Cl)cc(Cl)c1)N1C[C@@H]2C[C@H]1CN2Cc1cc(F)c(C(=O)N([O-])S(=O)C2CC2)cc1C1CC1
InChIInChI=1S/C27H29Cl2FN3O3S/c1-15(17-6-19(28)9-20(29)7-17)32-14-21-10-22(32)13-31(21)12-18-8-26(30)25(11-24(18)16-2-3-16)27(34)33(35)37(36)23-4-5-23/h6-9,11,15-16,21-23H,2-5,10,12-14H2,1H3/q-1/t15-,21-,22-,37?/m0/s1
InChIKeyWQIBGEOVKJELDK-UDGUPIIFSA-N
XLogP5.80
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.52
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-N-cyclopropylsulfinyl-4-[[(1S,4S)-5-[(1S)-1-(3,5-dichlorophenyl)ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-2-fluoro-N-oxidobenzamide?
The IUPAC name of 5-cyclopropyl-N-cyclopropylsulfinyl-4-[[(1S,4S)-5-[(1S)-1-(3,5-dichlorophenyl)ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-2-fluoro-N-oxidobenzamide (CID 163784594) is 5-cyclopropyl-N-cyclopropylsulfinyl-4-[[(1S,4S)-5-[(1S)-1-(3,5-dichlorophenyl)ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-2-fluoro-N-oxidobenzamide.
What is the SMILES notation for 5-cyclopropyl-N-cyclopropylsulfinyl-4-[[(1S,4S)-5-[(1S)-1-(3,5-dichlorophenyl)ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-2-fluoro-N-oxidobenzamide?
The canonical SMILES for 5-cyclopropyl-N-cyclopropylsulfinyl-4-[[(1S,4S)-5-[(1S)-1-(3,5-dichlorophenyl)ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-2-fluoro-N-oxidobenzamide is C[C@@H](c1cc(Cl)cc(Cl)c1)N1C[C@@H]2C[C@H]1CN2Cc1cc(F)c(C(=O)N([O-])S(=O)C2CC2)cc1C1CC1.
What is the InChIKey of 5-cyclopropyl-N-cyclopropylsulfinyl-4-[[(1S,4S)-5-[(1S)-1-(3,5-dichlorophenyl)ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-2-fluoro-N-oxidobenzamide?
The InChIKey is WQIBGEOVKJELDK-UDGUPIIFSA-N. The full InChI is InChI=1S/C27H29Cl2FN3O3S/c1-15(17-6-19(28)9-20(29)7-17)32-14-21-10-22(32)13-31(21)12-18-8-26(30)25(11-24(18)16-2-3-16)27(34)33(35)37(36)23-4-5-23/h6-9,11,15-16,21-23H,2-5,10,12-14H2,1H3/q-1/t15-,21-,22-,37?/m0/s1.
What are the key properties of 5-cyclopropyl-N-cyclopropylsulfinyl-4-[[(1S,4S)-5-[(1S)-1-(3,5-dichlorophenyl)ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-2-fluoro-N-oxidobenzamide?
5-cyclopropyl-N-cyclopropylsulfinyl-4-[[(1S,4S)-5-[(1S)-1-(3,5-dichlorophenyl)ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-2-fluoro-N-oxidobenzamide has a molecular weight of 565.52 g/mol, XLogP of 5.80, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-N-cyclopropylsulfinyl-4-[[(1S,4S)-5-[(1S)-1-(3,5-dichlorophenyl)ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-2-fluoro-N-oxidobenzamide is sourced from PubChem (CID 163784594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).