2-[3-(2,4-dichlorophenyl)-10-methyl-15-(3-methylsulfonylphenyl)-2,9,10-triaza-6-azonia-5-azanidatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),3,7(11),8,13,15-hexaen-8-yl]-2,2-difluoroacetamide

C27H20Cl2F2N6O3S — CID 163821846

IUPAC2-[3-(2,4-dichlorophenyl)-10-methyl-15-(3-methylsulfonylphenyl)-2,9,10-triaza-6-azonia-5-azanidatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),3,7(11),8,13,15-hexaen-8-yl]-2,2-difluoroacetamide
SMILESCn1nc(C(F)(F)C(N)=O)c2c1-c1ccc(-c3cccc(S(C)(=O)=O)c3)cc1N1C(c3ccc(Cl)cc3Cl)=C[N-][NH+]21
InChIInChI=1S/C27H20Cl2F2N6O3S/c1-35-23-19-8-6-15(14-4-3-5-17(10-14)41(2,39)40)11-21(19)36-22(18-9-7-16(28)12-20(18)29)13-33-37(36)24(23)25(34-35)27(30,31)26(32)38/h3-13,37H,1-2H3,(H2,32,38)
InChIKeyNWBYBCKFHGCMRZ-UHFFFAOYSA-N
MW617.47 g/mol
LogP4.59
Rot. Bonds5

About 2-[3-(2,4-dichlorophenyl)-10-methyl-15-(3-methylsulfonylphenyl)-2,9,10-triaza-6-azonia-5-azanidatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),3,7(11),8,13,15-hexaen-8-yl]-2,2-difluoroacetamide

2-[3-(2,4-dichlorophenyl)-10-methyl-15-(3-methylsulfonylphenyl)-2,9,10-triaza-6-azonia-5-azanidatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),3,7(11),8,13,15-hexaen-8-yl]-2,2-difluoroacetamide (PubChem CID 163821846) has the molecular formula C27H20Cl2F2N6O3S and a molecular weight of 617.47 g/mol. Its IUPAC name is 2-[3-(2,4-dichlorophenyl)-10-methyl-15-(3-methylsulfonylphenyl)-2,9,10-triaza-6-azonia-5-azanidatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),3,7(11),8,13,15-hexaen-8-yl]-2,2-difluoroacetamide.

Molecular Properties

Compound Name2-[3-(2,4-dichlorophenyl)-10-methyl-15-(3-methylsulfonylphenyl)-2,9,10-triaza-6-azonia-5-azanidatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),3,7(11),8,13,15-hexaen-8-yl]-2,2-difluoroacetamide
PubChem CID163821846
Molecular FormulaC27H20Cl2F2N6O3S
Molecular Weight617.47 g/mol
Exact Mass616.07
IUPAC Name2-[3-(2,4-dichlorophenyl)-10-methyl-15-(3-methylsulfonylphenyl)-2,9,10-triaza-6-azonia-5-azanidatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),3,7(11),8,13,15-hexaen-8-yl]-2,2-difluoroacetamide
SMILESCn1nc(C(F)(F)C(N)=O)c2c1-c1ccc(-c3cccc(S(C)(=O)=O)c3)cc1N1C(c3ccc(Cl)cc3Cl)=C[N-][NH+]21
InChIInChI=1S/C27H20Cl2F2N6O3S/c1-35-23-19-8-6-15(14-4-3-5-17(10-14)41(2,39)40)11-21(19)36-22(18-9-7-16(28)12-20(18)29)13-33-37(36)24(23)25(34-35)27(30,31)26(32)38/h3-13,37H,1-2H3,(H2,32,38)
InChIKeyNWBYBCKFHGCMRZ-UHFFFAOYSA-N
XLogP4.59
TPSA116.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500617.47
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[3-(2,4-dichlorophenyl)-10-methyl-15-(3-methylsulfonylphenyl)-2,9,10-triaza-6-azonia-5-azanidatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),3,7(11),8,13,15-hexaen-8-yl]-2,2-difluoroacetamide with MolForge

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Related Compounds

2-[5-[2-[5-(2,4-dichlorophenyl)triazol-1-yl]-4-(3-methylsulfonylphenyl)phenyl]-1-methylpyrazol-3-yl]-2,2-difluoroacetamide
CID 86276079
1-[3-(4-chlorocyclohexa-2,4-dien-1-ylidene)-10-methyl-15-(3-methylsulfonylphenyl)-2,5,6,9,10-pentazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),4,7(11),8,13,15-hexaen-8-yl]-1,1-difluoro-2-methylpropan-2-ol
CID 162570490
5-[2-(4-chlorophenyl)-4-fluorophenyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide;1-fluoro-3-(4-fluorophenyl)benzene
CID 158174758
4-chloro-5-[2-chloro-4-(3-methylsulfonylphenyl)phenyl]-N-(2,2,2-trifluoroethyl)-1-[2-(trifluoromethyl)-3-pyridinyl]pyrazole-3-carboxamide
CID 59632756
1-chloro-4-methyl-2-(3-methylsulfonylphenyl)benzene
CID 141198663
1,2-difluoro-4-(3-methylsulfonylphenyl)benzene
CID 57118843
4-(4-chlorophenyl)-3-[5-(3-methylsulfonylphenyl)-2-[4-(trifluoromethyl)imidazol-1-yl]phenyl]-1,2-dihydrotriazole
CID 90447352
3-fluoro-4-(3-methylsulfonylphenyl)benzoic acid
CID 53228086
2-[4-chloro-5-(2-chlorophenyl)-1-[2-methyl-4-(3-methylsulfonylphenyl)phenyl]pyrazol-3-yl]propan-2-ol
CID 59631733
4-[5-[2-chloro-4-(3-chlorophenyl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzamide
CID 71150213
2,5-dichloro-N-[5-(3-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]benzamide
CID 41028245
5-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-2-(3-methylsulfonylphenyl)benzoic acid;hydroperoxymethane;methyl 5-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-2-(3-methylsulfonylphenyl)benzoate
CID 162017998

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,4-dichlorophenyl)-10-methyl-15-(3-methylsulfonylphenyl)-2,9,10-triaza-6-azonia-5-azanidatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),3,7(11),8,13,15-hexaen-8-yl]-2,2-difluoroacetamide?
The IUPAC name of 2-[3-(2,4-dichlorophenyl)-10-methyl-15-(3-methylsulfonylphenyl)-2,9,10-triaza-6-azonia-5-azanidatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),3,7(11),8,13,15-hexaen-8-yl]-2,2-difluoroacetamide (CID 163821846) is 2-[3-(2,4-dichlorophenyl)-10-methyl-15-(3-methylsulfonylphenyl)-2,9,10-triaza-6-azonia-5-azanidatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),3,7(11),8,13,15-hexaen-8-yl]-2,2-difluoroacetamide.
What is the SMILES notation for 2-[3-(2,4-dichlorophenyl)-10-methyl-15-(3-methylsulfonylphenyl)-2,9,10-triaza-6-azonia-5-azanidatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),3,7(11),8,13,15-hexaen-8-yl]-2,2-difluoroacetamide?
The canonical SMILES for 2-[3-(2,4-dichlorophenyl)-10-methyl-15-(3-methylsulfonylphenyl)-2,9,10-triaza-6-azonia-5-azanidatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),3,7(11),8,13,15-hexaen-8-yl]-2,2-difluoroacetamide is Cn1nc(C(F)(F)C(N)=O)c2c1-c1ccc(-c3cccc(S(C)(=O)=O)c3)cc1N1C(c3ccc(Cl)cc3Cl)=C[N-][NH+]21.
What is the InChIKey of 2-[3-(2,4-dichlorophenyl)-10-methyl-15-(3-methylsulfonylphenyl)-2,9,10-triaza-6-azonia-5-azanidatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),3,7(11),8,13,15-hexaen-8-yl]-2,2-difluoroacetamide?
The InChIKey is NWBYBCKFHGCMRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20Cl2F2N6O3S/c1-35-23-19-8-6-15(14-4-3-5-17(10-14)41(2,39)40)11-21(19)36-22(18-9-7-16(28)12-20(18)29)13-33-37(36)24(23)25(34-35)27(30,31)26(32)38/h3-13,37H,1-2H3,(H2,32,38).
What are the key properties of 2-[3-(2,4-dichlorophenyl)-10-methyl-15-(3-methylsulfonylphenyl)-2,9,10-triaza-6-azonia-5-azanidatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),3,7(11),8,13,15-hexaen-8-yl]-2,2-difluoroacetamide?
2-[3-(2,4-dichlorophenyl)-10-methyl-15-(3-methylsulfonylphenyl)-2,9,10-triaza-6-azonia-5-azanidatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),3,7(11),8,13,15-hexaen-8-yl]-2,2-difluoroacetamide has a molecular weight of 617.47 g/mol, XLogP of 4.59, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2,4-dichlorophenyl)-10-methyl-15-(3-methylsulfonylphenyl)-2,9,10-triaza-6-azonia-5-azanidatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),3,7(11),8,13,15-hexaen-8-yl]-2,2-difluoroacetamide is sourced from PubChem (CID 163821846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).