4-chloro-N-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]-3-(trifluoromethyl)benzenesulfonamide

C22H14Cl3F3N2O2S — CID 4028271

IUPAC4-chloro-N-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]-3-(trifluoromethyl)benzenesulfonamide
SMILESCc1cc(C(C#N)c2ccc(Cl)cc2)c(Cl)cc1NS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C22H14Cl3F3N2O2S/c1-12-8-16(17(11-29)13-2-4-14(23)5-3-13)20(25)10-21(12)30-33(31,32)15-6-7-19(24)18(9-15)22(26,27)28/h2-10,17,30H,1H3
InChIKeySMCVKZNCYYZQPF-UHFFFAOYSA-N
MW533.79 g/mol
LogP7.43
Rot. Bonds5

About 4-chloro-N-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]-3-(trifluoromethyl)benzenesulfonamide

4-chloro-N-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]-3-(trifluoromethyl)benzenesulfonamide (PubChem CID 4028271) has the molecular formula C22H14Cl3F3N2O2S and a molecular weight of 533.79 g/mol. Its IUPAC name is 4-chloro-N-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]-3-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]-3-(trifluoromethyl)benzenesulfonamide
PubChem CID4028271
Molecular FormulaC22H14Cl3F3N2O2S
Molecular Weight533.79 g/mol
Exact Mass531.98
IUPAC Name4-chloro-N-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]-3-(trifluoromethyl)benzenesulfonamide
SMILESCc1cc(C(C#N)c2ccc(Cl)cc2)c(Cl)cc1NS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C22H14Cl3F3N2O2S/c1-12-8-16(17(11-29)13-2-4-14(23)5-3-13)20(25)10-21(12)30-33(31,32)15-6-7-19(24)18(9-15)22(26,27)28/h2-10,17,30H,1H3
InChIKeySMCVKZNCYYZQPF-UHFFFAOYSA-N
XLogP7.43
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.79
LogP ≤ 57.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-bromo-N-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]thiophene-2-sulfonamide
CID 4921113
2-[2-chloro-5-methyl-4-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)amino]phenyl]-2-(4-chlorophenyl)acetonitrile
CID 5268135
1-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 4260200
4-chloro-N-[2,4-dichloro-5-(trifluoromethyl)phenyl]-3-(trifluoromethyl)benzenesulfonamide
CID 54115765
4-chloro-N-(5-chloro-2-iodophenyl)-3-(trifluoromethyl)benzenesulfonamide
CID 67972012
2-[4-chloro-2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]sulfanyl-N-methylacetamide
CID 57378760
N-[3-chloro-4-[(S)-cyano(phenyl)methyl]phenyl]-3,4-dimethylbenzenesulfonamide
CID 7938319
methyl 3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]-4-methylbenzoate
CID 2108537
3-chloro-N-[5-chloro-4-[(R)-(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]propanamide
CID 94830986
4-bromo-N-(5-chloro-2-methylphenyl)-3-(trifluoromethyl)benzenesulfonamide
CID 98000667
4-chloro-N-(2,4-difluoro-3-iodophenyl)-3-(trifluoromethyl)benzenesulfonamide
CID 156833204
bis[4-chloro-2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]phenoxy]-oxophosphanium
CID 88537963

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]-3-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of 4-chloro-N-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]-3-(trifluoromethyl)benzenesulfonamide (CID 4028271) is 4-chloro-N-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]-3-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]-3-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for 4-chloro-N-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]-3-(trifluoromethyl)benzenesulfonamide is Cc1cc(C(C#N)c2ccc(Cl)cc2)c(Cl)cc1NS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of 4-chloro-N-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]-3-(trifluoromethyl)benzenesulfonamide?
The InChIKey is SMCVKZNCYYZQPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14Cl3F3N2O2S/c1-12-8-16(17(11-29)13-2-4-14(23)5-3-13)20(25)10-21(12)30-33(31,32)15-6-7-19(24)18(9-15)22(26,27)28/h2-10,17,30H,1H3.
What are the key properties of 4-chloro-N-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]-3-(trifluoromethyl)benzenesulfonamide?
4-chloro-N-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]-3-(trifluoromethyl)benzenesulfonamide has a molecular weight of 533.79 g/mol, XLogP of 7.43, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]-3-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 4028271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).