N-[8-chloro-3-(2-chloro-5-fluorobenzoyl)-4-cyanonaphthalen-2-yl]-4-methylbenzenesulfonamide

C25H15Cl2FN2O3S — CID 170750305

IUPACN-[8-chloro-3-(2-chloro-5-fluorobenzoyl)-4-cyanonaphthalen-2-yl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2cc3c(Cl)cccc3c(C#N)c2C(=O)c2cc(F)ccc2Cl)cc1
InChIInChI=1S/C25H15Cl2FN2O3S/c1-14-5-8-16(9-6-14)34(32,33)30-23-12-18-17(3-2-4-21(18)26)20(13-29)24(23)25(31)19-11-15(28)7-10-22(19)27/h2-12,30H,1H3
InChIKeyPLIKDMMVIDBRGG-UHFFFAOYSA-N
MW513.38 g/mol
LogP6.50
Rot. Bonds5

About N-[8-chloro-3-(2-chloro-5-fluorobenzoyl)-4-cyanonaphthalen-2-yl]-4-methylbenzenesulfonamide

N-[8-chloro-3-(2-chloro-5-fluorobenzoyl)-4-cyanonaphthalen-2-yl]-4-methylbenzenesulfonamide (PubChem CID 170750305) has the molecular formula C25H15Cl2FN2O3S and a molecular weight of 513.38 g/mol. Its IUPAC name is N-[8-chloro-3-(2-chloro-5-fluorobenzoyl)-4-cyanonaphthalen-2-yl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[8-chloro-3-(2-chloro-5-fluorobenzoyl)-4-cyanonaphthalen-2-yl]-4-methylbenzenesulfonamide
PubChem CID170750305
Molecular FormulaC25H15Cl2FN2O3S
Molecular Weight513.38 g/mol
Exact Mass512.02
IUPAC NameN-[8-chloro-3-(2-chloro-5-fluorobenzoyl)-4-cyanonaphthalen-2-yl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2cc3c(Cl)cccc3c(C#N)c2C(=O)c2cc(F)ccc2Cl)cc1
InChIInChI=1S/C25H15Cl2FN2O3S/c1-14-5-8-16(9-6-14)34(32,33)30-23-12-18-17(3-2-4-21(18)26)20(13-29)24(23)25(31)19-11-15(28)7-10-22(19)27/h2-12,30H,1H3
InChIKeyPLIKDMMVIDBRGG-UHFFFAOYSA-N
XLogP6.50
TPSA87.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.38
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}

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Related Compounds

N-[4-fluoro-2-(2-hydroxyacetyl)phenyl]-4-methylbenzenesulfonamide
CID 153295632
N-(3-chloro-2-cyanophenyl)-2,5-difluorobenzenesulfonamide
CID 125467787
N-(3-chloro-2-methylphenyl)-4-fluorobenzenesulfonamide
CID 711089
N-[4-[(3-chloro-2-cyanophenyl)sulfamoyl]phenyl]acetamide
CID 3681373
5-fluoro-2-[[4-(3-methylphenyl)phenyl]sulfonylamino]benzoic acid
CID 171346728
N-(2-ethynyl-5-fluorophenyl)-4-methylbenzenesulfonamide
CID 169225905
4-methyl-N-[4-methyl-2-(4-methylbenzoyl)phenyl]benzenesulfonamide
CID 13139068
3,4-dichloro-N-(2-cyano-4-fluorophenyl)benzenesulfonamide
CID 82682816
N-(3-chloro-2-ethoxyphenyl)-4-methylbenzenesulfonamide
CID 169370534
N-(2-benzoyl-5-chlorophenyl)-4-methylbenzenesulfonamide
CID 19133397
N-[2-(2-fluorobenzoyl)-4-iodophenyl]-4-methylbenzenesulfonamide
CID 91408660
2-chloro-N-(3-fluorophenyl)-4-[(4-methylphenyl)sulfonylamino]benzamide
CID 46770118

Frequently Asked Questions

What is the IUPAC name of N-[8-chloro-3-(2-chloro-5-fluorobenzoyl)-4-cyanonaphthalen-2-yl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[8-chloro-3-(2-chloro-5-fluorobenzoyl)-4-cyanonaphthalen-2-yl]-4-methylbenzenesulfonamide (CID 170750305) is N-[8-chloro-3-(2-chloro-5-fluorobenzoyl)-4-cyanonaphthalen-2-yl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[8-chloro-3-(2-chloro-5-fluorobenzoyl)-4-cyanonaphthalen-2-yl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[8-chloro-3-(2-chloro-5-fluorobenzoyl)-4-cyanonaphthalen-2-yl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)Nc2cc3c(Cl)cccc3c(C#N)c2C(=O)c2cc(F)ccc2Cl)cc1.
What is the InChIKey of N-[8-chloro-3-(2-chloro-5-fluorobenzoyl)-4-cyanonaphthalen-2-yl]-4-methylbenzenesulfonamide?
The InChIKey is PLIKDMMVIDBRGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H15Cl2FN2O3S/c1-14-5-8-16(9-6-14)34(32,33)30-23-12-18-17(3-2-4-21(18)26)20(13-29)24(23)25(31)19-11-15(28)7-10-22(19)27/h2-12,30H,1H3.
What are the key properties of N-[8-chloro-3-(2-chloro-5-fluorobenzoyl)-4-cyanonaphthalen-2-yl]-4-methylbenzenesulfonamide?
N-[8-chloro-3-(2-chloro-5-fluorobenzoyl)-4-cyanonaphthalen-2-yl]-4-methylbenzenesulfonamide has a molecular weight of 513.38 g/mol, XLogP of 6.50, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[8-chloro-3-(2-chloro-5-fluorobenzoyl)-4-cyanonaphthalen-2-yl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 170750305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).