N-[(1R,2S,4R,5S,8S,12R)-7-(3,5-dichloro-4-cyanophenyl)-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-2-yl]-3,3,3-trifluoropropane-1-sulfonamide

C21H20Cl2F3N3O5S — CID 59635859

IUPACN-[(1R,2S,4R,5S,8S,12R)-7-(3,5-dichloro-4-cyanophenyl)-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-2-yl]-3,3,3-trifluoropropane-1-sulfonamide
SMILESC[C@@]12C[C@H](NS(=O)(=O)CCC(F)(F)F)[C@]3(CCO[C@H]4[C@@H]3[C@@H]1C(=O)N4c1cc(Cl)c(C#N)c(Cl)c1)O2
InChIInChI=1S/C21H20Cl2F3N3O5S/c1-19-8-14(28-35(31,32)5-3-21(24,25)26)20(34-19)2-4-33-18-16(20)15(19)17(30)29(18)10-6-12(22)11(9-27)13(23)7-10/h6-7,14-16,18,28H,2-5,8H2,1H3/t14-,15+,16-,18-,19+,20-/m0/s1
InChIKeyVQKAUOZJHGEOKY-AEVHBADWSA-N
MW554.37 g/mol
LogP3.36
Rot. Bonds5

About N-[(1R,2S,4R,5S,8S,12R)-7-(3,5-dichloro-4-cyanophenyl)-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-2-yl]-3,3,3-trifluoropropane-1-sulfonamide

N-[(1R,2S,4R,5S,8S,12R)-7-(3,5-dichloro-4-cyanophenyl)-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-2-yl]-3,3,3-trifluoropropane-1-sulfonamide (PubChem CID 59635859) has the molecular formula C21H20Cl2F3N3O5S and a molecular weight of 554.37 g/mol. Its IUPAC name is N-[(1R,2S,4R,5S,8S,12R)-7-(3,5-dichloro-4-cyanophenyl)-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-2-yl]-3,3,3-trifluoropropane-1-sulfonamide.

Molecular Properties

Compound NameN-[(1R,2S,4R,5S,8S,12R)-7-(3,5-dichloro-4-cyanophenyl)-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-2-yl]-3,3,3-trifluoropropane-1-sulfonamide
PubChem CID59635859
Molecular FormulaC21H20Cl2F3N3O5S
Molecular Weight554.37 g/mol
Exact Mass553.05
IUPAC NameN-[(1R,2S,4R,5S,8S,12R)-7-(3,5-dichloro-4-cyanophenyl)-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-2-yl]-3,3,3-trifluoropropane-1-sulfonamide
SMILESC[C@@]12C[C@H](NS(=O)(=O)CCC(F)(F)F)[C@]3(CCO[C@H]4[C@@H]3[C@@H]1C(=O)N4c1cc(Cl)c(C#N)c(Cl)c1)O2
InChIInChI=1S/C21H20Cl2F3N3O5S/c1-19-8-14(28-35(31,32)5-3-21(24,25)26)20(34-19)2-4-33-18-16(20)15(19)17(30)29(18)10-6-12(22)11(9-27)13(23)7-10/h6-7,14-16,18,28H,2-5,8H2,1H3/t14-,15+,16-,18-,19+,20-/m0/s1
InChIKeyVQKAUOZJHGEOKY-AEVHBADWSA-N
XLogP3.36
TPSA108.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.37
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[(1R,2S,4R,5S,8S,12R)-7-(3,5-dichloro-4-cyanophenyl)-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-2-yl]-3,3,3-trifluoropropane-1-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S,4R,5S,8S,12R)-7-(3,5-dichloro-4-cyanophenyl)-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-2-yl]-3,3,3-trifluoropropane-1-sulfonamide?
The IUPAC name of N-[(1R,2S,4R,5S,8S,12R)-7-(3,5-dichloro-4-cyanophenyl)-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-2-yl]-3,3,3-trifluoropropane-1-sulfonamide (CID 59635859) is N-[(1R,2S,4R,5S,8S,12R)-7-(3,5-dichloro-4-cyanophenyl)-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-2-yl]-3,3,3-trifluoropropane-1-sulfonamide.
What is the SMILES notation for N-[(1R,2S,4R,5S,8S,12R)-7-(3,5-dichloro-4-cyanophenyl)-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-2-yl]-3,3,3-trifluoropropane-1-sulfonamide?
The canonical SMILES for N-[(1R,2S,4R,5S,8S,12R)-7-(3,5-dichloro-4-cyanophenyl)-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-2-yl]-3,3,3-trifluoropropane-1-sulfonamide is C[C@@]12C[C@H](NS(=O)(=O)CCC(F)(F)F)[C@]3(CCO[C@H]4[C@@H]3[C@@H]1C(=O)N4c1cc(Cl)c(C#N)c(Cl)c1)O2.
What is the InChIKey of N-[(1R,2S,4R,5S,8S,12R)-7-(3,5-dichloro-4-cyanophenyl)-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-2-yl]-3,3,3-trifluoropropane-1-sulfonamide?
The InChIKey is VQKAUOZJHGEOKY-AEVHBADWSA-N. The full InChI is InChI=1S/C21H20Cl2F3N3O5S/c1-19-8-14(28-35(31,32)5-3-21(24,25)26)20(34-19)2-4-33-18-16(20)15(19)17(30)29(18)10-6-12(22)11(9-27)13(23)7-10/h6-7,14-16,18,28H,2-5,8H2,1H3/t14-,15+,16-,18-,19+,20-/m0/s1.
What are the key properties of N-[(1R,2S,4R,5S,8S,12R)-7-(3,5-dichloro-4-cyanophenyl)-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-2-yl]-3,3,3-trifluoropropane-1-sulfonamide?
N-[(1R,2S,4R,5S,8S,12R)-7-(3,5-dichloro-4-cyanophenyl)-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-2-yl]-3,3,3-trifluoropropane-1-sulfonamide has a molecular weight of 554.37 g/mol, XLogP of 3.36, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2S,4R,5S,8S,12R)-7-(3,5-dichloro-4-cyanophenyl)-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-2-yl]-3,3,3-trifluoropropane-1-sulfonamide is sourced from PubChem (CID 59635859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).