N-(3-chloro-4-fluorophenyl)-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide

C17H14ClFN2O3S — CID 7287011

IUPACN-(3-chloro-4-fluorophenyl)-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide
SMILESO=C1Cc2cc(S(=O)(=O)Nc3ccc(F)c(Cl)c3)cc3c2N1CCC3
InChIInChI=1S/C17H14ClFN2O3S/c18-14-9-12(3-4-15(14)19)20-25(23,24)13-6-10-2-1-5-21-16(22)8-11(7-13)17(10)21/h3-4,6-7,9,20H,1-2,5,8H2
InChIKeyADDIGEBYCTVCNI-UHFFFAOYSA-N
MW380.83 g/mol
LogP3.12
Rot. Bonds3

About N-(3-chloro-4-fluorophenyl)-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide

N-(3-chloro-4-fluorophenyl)-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide (PubChem CID 7287011) has the molecular formula C17H14ClFN2O3S and a molecular weight of 380.83 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide
PubChem CID7287011
Molecular FormulaC17H14ClFN2O3S
Molecular Weight380.83 g/mol
Exact Mass380.04
IUPAC NameN-(3-chloro-4-fluorophenyl)-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide
SMILESO=C1Cc2cc(S(=O)(=O)Nc3ccc(F)c(Cl)c3)cc3c2N1CCC3
InChIInChI=1S/C17H14ClFN2O3S/c18-14-9-12(3-4-15(14)19)20-25(23,24)13-6-10-2-1-5-21-16(22)8-11(7-13)17(10)21/h3-4,6-7,9,20H,1-2,5,8H2
InChIKeyADDIGEBYCTVCNI-UHFFFAOYSA-N
XLogP3.12
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.83
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3-chloro-4-methoxyphenyl)-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide
CID 7287022
N-(3,4-dichlorophenyl)-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-7-sulfonamide
CID 7527133
N-[4-fluoro-3-(trifluoromethyl)phenyl]-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-7-sulfonamide
CID 16823325
N-(3,5-dichlorophenyl)-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-7-sulfonamide
CID 7527106
2-oxo-N-(4-propan-2-ylphenyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-7-sulfonamide
CID 22584686
N-(4-chlorophenyl)-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-carboxamide
CID 110384316
N-[4-[(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)sulfonylamino]phenyl]acetamide
CID 7527140
N-(4-bromo-2-fluorophenyl)-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-7-sulfonamide
CID 16823326
N-(4-chlorophenyl)-3-methyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide
CID 22584720
3-chloro-4-fluoro-N-(1-methyl-2-oxo-3H-indol-5-yl)benzenesulfonamide
CID 18570718
N-(2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)methanesulfonamide
CID 7161323
N-(3-chloro-4-fluorophenyl)-3,4-difluorobenzenesulfonamide
CID 8501061

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide (CID 7287011) is N-(3-chloro-4-fluorophenyl)-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide is O=C1Cc2cc(S(=O)(=O)Nc3ccc(F)c(Cl)c3)cc3c2N1CCC3.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide?
The InChIKey is ADDIGEBYCTVCNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClFN2O3S/c18-14-9-12(3-4-15(14)19)20-25(23,24)13-6-10-2-1-5-21-16(22)8-11(7-13)17(10)21/h3-4,6-7,9,20H,1-2,5,8H2.
What are the key properties of N-(3-chloro-4-fluorophenyl)-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide?
N-(3-chloro-4-fluorophenyl)-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide has a molecular weight of 380.83 g/mol, XLogP of 3.12, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide is sourced from PubChem (CID 7287011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).