N-cyclopropylsulfonyl-4-[(1S,4S,5R)-5-[[3-(2,6-dichlorophenyl)-5-(1-fluorocyclopropyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]benzamide

C29H28Cl2FN3O5S — CID 134284475

IUPACN-cyclopropylsulfonyl-4-[(1S,4S,5R)-5-[[3-(2,6-dichlorophenyl)-5-(1-fluorocyclopropyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]benzamide
SMILESO=C(NS(=O)(=O)C1CC1)c1ccc(N2C[C@@H]3C[C@H]2C[C@H]3OCc2c(-c3c(Cl)cccc3Cl)noc2C2(F)CC2)cc1
InChIInChI=1S/C29H28Cl2FN3O5S/c30-22-2-1-3-23(31)25(22)26-21(27(40-33-26)29(32)10-11-29)15-39-24-13-19-12-17(24)14-35(19)18-6-4-16(5-7-18)28(36)34-41(37,38)20-8-9-20/h1-7,17,19-20,24H,8-15H2,(H,34,36)/t17-,19-,24+/m0/s1
InChIKeyJGSWJFRAKHSJGN-WVMBUTMQSA-N
MW620.53 g/mol
LogP6.01
Rot. Bonds9

About N-cyclopropylsulfonyl-4-[(1S,4S,5R)-5-[[3-(2,6-dichlorophenyl)-5-(1-fluorocyclopropyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]benzamide

N-cyclopropylsulfonyl-4-[(1S,4S,5R)-5-[[3-(2,6-dichlorophenyl)-5-(1-fluorocyclopropyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]benzamide (PubChem CID 134284475) has the molecular formula C29H28Cl2FN3O5S and a molecular weight of 620.53 g/mol. Its IUPAC name is N-cyclopropylsulfonyl-4-[(1S,4S,5R)-5-[[3-(2,6-dichlorophenyl)-5-(1-fluorocyclopropyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]benzamide.

Molecular Properties

Compound NameN-cyclopropylsulfonyl-4-[(1S,4S,5R)-5-[[3-(2,6-dichlorophenyl)-5-(1-fluorocyclopropyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]benzamide
PubChem CID134284475
Molecular FormulaC29H28Cl2FN3O5S
Molecular Weight620.53 g/mol
Exact Mass619.11
IUPAC NameN-cyclopropylsulfonyl-4-[(1S,4S,5R)-5-[[3-(2,6-dichlorophenyl)-5-(1-fluorocyclopropyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]benzamide
SMILESO=C(NS(=O)(=O)C1CC1)c1ccc(N2C[C@@H]3C[C@H]2C[C@H]3OCc2c(-c3c(Cl)cccc3Cl)noc2C2(F)CC2)cc1
InChIInChI=1S/C29H28Cl2FN3O5S/c30-22-2-1-3-23(31)25(22)26-21(27(40-33-26)29(32)10-11-29)15-39-24-13-19-12-17(24)14-35(19)18-6-4-16(5-7-18)28(36)34-41(37,38)20-8-9-20/h1-7,17,19-20,24H,8-15H2,(H,34,36)/t17-,19-,24+/m0/s1
InChIKeyJGSWJFRAKHSJGN-WVMBUTMQSA-N
XLogP6.01
TPSA101.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.53
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropylsulfonyl-4-[(1S,4S,5R)-5-[[3-(2,6-dichlorophenyl)-5-(1-fluorocyclopropyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]benzamide?
The IUPAC name of N-cyclopropylsulfonyl-4-[(1S,4S,5R)-5-[[3-(2,6-dichlorophenyl)-5-(1-fluorocyclopropyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]benzamide (CID 134284475) is N-cyclopropylsulfonyl-4-[(1S,4S,5R)-5-[[3-(2,6-dichlorophenyl)-5-(1-fluorocyclopropyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]benzamide.
What is the SMILES notation for N-cyclopropylsulfonyl-4-[(1S,4S,5R)-5-[[3-(2,6-dichlorophenyl)-5-(1-fluorocyclopropyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]benzamide?
The canonical SMILES for N-cyclopropylsulfonyl-4-[(1S,4S,5R)-5-[[3-(2,6-dichlorophenyl)-5-(1-fluorocyclopropyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]benzamide is O=C(NS(=O)(=O)C1CC1)c1ccc(N2C[C@@H]3C[C@H]2C[C@H]3OCc2c(-c3c(Cl)cccc3Cl)noc2C2(F)CC2)cc1.
What is the InChIKey of N-cyclopropylsulfonyl-4-[(1S,4S,5R)-5-[[3-(2,6-dichlorophenyl)-5-(1-fluorocyclopropyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]benzamide?
The InChIKey is JGSWJFRAKHSJGN-WVMBUTMQSA-N. The full InChI is InChI=1S/C29H28Cl2FN3O5S/c30-22-2-1-3-23(31)25(22)26-21(27(40-33-26)29(32)10-11-29)15-39-24-13-19-12-17(24)14-35(19)18-6-4-16(5-7-18)28(36)34-41(37,38)20-8-9-20/h1-7,17,19-20,24H,8-15H2,(H,34,36)/t17-,19-,24+/m0/s1.
What are the key properties of N-cyclopropylsulfonyl-4-[(1S,4S,5R)-5-[[3-(2,6-dichlorophenyl)-5-(1-fluorocyclopropyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]benzamide?
N-cyclopropylsulfonyl-4-[(1S,4S,5R)-5-[[3-(2,6-dichlorophenyl)-5-(1-fluorocyclopropyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]benzamide has a molecular weight of 620.53 g/mol, XLogP of 6.01, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropylsulfonyl-4-[(1S,4S,5R)-5-[[3-(2,6-dichlorophenyl)-5-(1-fluorocyclopropyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]benzamide is sourced from PubChem (CID 134284475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).