N-(5-chloro-2-cyanophenyl)-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide

C18H14ClN3O3S — CID 7526435

IUPACN-(5-chloro-2-cyanophenyl)-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide
SMILESN#Cc1ccc(Cl)cc1NS(=O)(=O)c1cc2c3c(c1)CCN3C(=O)CC2
InChIInChI=1S/C18H14ClN3O3S/c19-14-3-1-13(10-20)16(9-14)21-26(24,25)15-7-11-2-4-17(23)22-6-5-12(8-15)18(11)22/h1,3,7-9,21H,2,4-6H2
InChIKeyPIUGKEMCKZWGQA-UHFFFAOYSA-N
MW387.85 g/mol
LogP2.85
Rot. Bonds3

About N-(5-chloro-2-cyanophenyl)-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide

N-(5-chloro-2-cyanophenyl)-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide (PubChem CID 7526435) has the molecular formula C18H14ClN3O3S and a molecular weight of 387.85 g/mol. Its IUPAC name is N-(5-chloro-2-cyanophenyl)-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide.

Molecular Properties

Compound NameN-(5-chloro-2-cyanophenyl)-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide
PubChem CID7526435
Molecular FormulaC18H14ClN3O3S
Molecular Weight387.85 g/mol
Exact Mass387.04
IUPAC NameN-(5-chloro-2-cyanophenyl)-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide
SMILESN#Cc1ccc(Cl)cc1NS(=O)(=O)c1cc2c3c(c1)CCN3C(=O)CC2
InChIInChI=1S/C18H14ClN3O3S/c19-14-3-1-13(10-20)16(9-14)21-26(24,25)15-7-11-2-4-17(23)22-6-5-12(8-15)18(11)22/h1,3,7-9,21H,2,4-6H2
InChIKeyPIUGKEMCKZWGQA-UHFFFAOYSA-N
XLogP2.85
TPSA90.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.85
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(5-chloro-2-methoxyphenyl)-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide
CID 7526500
N-(3,5-dichlorophenyl)-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-7-sulfonamide
CID 7527106
N-(4-bromo-2-fluorophenyl)-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-7-sulfonamide
CID 16823326
4-[(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)sulfonylamino]benzamide
CID 7526515
2-amino-N-(5-chloro-2-cyanophenyl)pyridine-4-sulfonamide
CID 64920454
N-(3,4-dichlorophenyl)-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-7-sulfonamide
CID 7527133
3-bromo-4-chloro-N-(5-chloro-2-cyanophenyl)benzenesulfonamide
CID 106605832
4-fluoro-N-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)benzenesulfonamide
CID 7526330
N-(4-ethoxyphenyl)-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide
CID 7526394
11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonyl fluoride
CID 154832130
N-(5-bromo-2-cyanophenyl)-3,5-dichlorobenzenesulfonamide
CID 107798417
N-[4-[(5-chloro-2-cyanophenyl)sulfamoyl]phenyl]acetamide
CID 154297068

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-cyanophenyl)-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide?
The IUPAC name of N-(5-chloro-2-cyanophenyl)-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide (CID 7526435) is N-(5-chloro-2-cyanophenyl)-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide.
What is the SMILES notation for N-(5-chloro-2-cyanophenyl)-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide?
The canonical SMILES for N-(5-chloro-2-cyanophenyl)-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide is N#Cc1ccc(Cl)cc1NS(=O)(=O)c1cc2c3c(c1)CCN3C(=O)CC2.
What is the InChIKey of N-(5-chloro-2-cyanophenyl)-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide?
The InChIKey is PIUGKEMCKZWGQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClN3O3S/c19-14-3-1-13(10-20)16(9-14)21-26(24,25)15-7-11-2-4-17(23)22-6-5-12(8-15)18(11)22/h1,3,7-9,21H,2,4-6H2.
What are the key properties of N-(5-chloro-2-cyanophenyl)-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide?
N-(5-chloro-2-cyanophenyl)-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide has a molecular weight of 387.85 g/mol, XLogP of 2.85, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-cyanophenyl)-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide is sourced from PubChem (CID 7526435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).