N-[4-chloro-2-[(3-chloro-4-fluoroanilino)-cyanomethyl]phenyl]-N-methylsulfonylmethanesulfonamide

C16H14Cl2FN3O4S2 — CID 90423029

IUPACN-[4-chloro-2-[(3-chloro-4-fluoroanilino)-cyanomethyl]phenyl]-N-methylsulfonylmethanesulfonamide
SMILESCS(=O)(=O)N(c1ccc(Cl)cc1C(C#N)Nc1ccc(F)c(Cl)c1)S(C)(=O)=O
InChIInChI=1S/C16H14Cl2FN3O4S2/c1-27(23,24)22(28(2,25)26)16-6-3-10(17)7-12(16)15(9-20)21-11-4-5-14(19)13(18)8-11/h3-8,15,21H,1-2H3
InChIKeyYTOOJJNSLOGIPD-UHFFFAOYSA-N
MW466.34 g/mol
LogP3.53
Rot. Bonds6

About N-[4-chloro-2-[(3-chloro-4-fluoroanilino)-cyanomethyl]phenyl]-N-methylsulfonylmethanesulfonamide

N-[4-chloro-2-[(3-chloro-4-fluoroanilino)-cyanomethyl]phenyl]-N-methylsulfonylmethanesulfonamide (PubChem CID 90423029) has the molecular formula C16H14Cl2FN3O4S2 and a molecular weight of 466.34 g/mol. Its IUPAC name is N-[4-chloro-2-[(3-chloro-4-fluoroanilino)-cyanomethyl]phenyl]-N-methylsulfonylmethanesulfonamide.

Molecular Properties

Compound NameN-[4-chloro-2-[(3-chloro-4-fluoroanilino)-cyanomethyl]phenyl]-N-methylsulfonylmethanesulfonamide
PubChem CID90423029
Molecular FormulaC16H14Cl2FN3O4S2
Molecular Weight466.34 g/mol
Exact Mass464.98
IUPAC NameN-[4-chloro-2-[(3-chloro-4-fluoroanilino)-cyanomethyl]phenyl]-N-methylsulfonylmethanesulfonamide
SMILESCS(=O)(=O)N(c1ccc(Cl)cc1C(C#N)Nc1ccc(F)c(Cl)c1)S(C)(=O)=O
InChIInChI=1S/C16H14Cl2FN3O4S2/c1-27(23,24)22(28(2,25)26)16-6-3-10(17)7-12(16)15(9-20)21-11-4-5-14(19)13(18)8-11/h3-8,15,21H,1-2H3
InChIKeyYTOOJJNSLOGIPD-UHFFFAOYSA-N
XLogP3.53
TPSA107.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.34
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-2-[(3-chloro-4-fluoroanilino)-cyanomethyl]phenyl]-N-methylsulfonylmethanesulfonamide?
The IUPAC name of N-[4-chloro-2-[(3-chloro-4-fluoroanilino)-cyanomethyl]phenyl]-N-methylsulfonylmethanesulfonamide (CID 90423029) is N-[4-chloro-2-[(3-chloro-4-fluoroanilino)-cyanomethyl]phenyl]-N-methylsulfonylmethanesulfonamide.
What is the SMILES notation for N-[4-chloro-2-[(3-chloro-4-fluoroanilino)-cyanomethyl]phenyl]-N-methylsulfonylmethanesulfonamide?
The canonical SMILES for N-[4-chloro-2-[(3-chloro-4-fluoroanilino)-cyanomethyl]phenyl]-N-methylsulfonylmethanesulfonamide is CS(=O)(=O)N(c1ccc(Cl)cc1C(C#N)Nc1ccc(F)c(Cl)c1)S(C)(=O)=O.
What is the InChIKey of N-[4-chloro-2-[(3-chloro-4-fluoroanilino)-cyanomethyl]phenyl]-N-methylsulfonylmethanesulfonamide?
The InChIKey is YTOOJJNSLOGIPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14Cl2FN3O4S2/c1-27(23,24)22(28(2,25)26)16-6-3-10(17)7-12(16)15(9-20)21-11-4-5-14(19)13(18)8-11/h3-8,15,21H,1-2H3.
What are the key properties of N-[4-chloro-2-[(3-chloro-4-fluoroanilino)-cyanomethyl]phenyl]-N-methylsulfonylmethanesulfonamide?
N-[4-chloro-2-[(3-chloro-4-fluoroanilino)-cyanomethyl]phenyl]-N-methylsulfonylmethanesulfonamide has a molecular weight of 466.34 g/mol, XLogP of 3.53, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-2-[(3-chloro-4-fluoroanilino)-cyanomethyl]phenyl]-N-methylsulfonylmethanesulfonamide is sourced from PubChem (CID 90423029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).