5-(benzenesulfonyl)-N-[(2,4-dimethoxyphenyl)methyl]-2-(trifluoromethyl)benzenesulfonamide

C22H20F3NO6S2 — CID 57430693

IUPAC5-(benzenesulfonyl)-N-[(2,4-dimethoxyphenyl)methyl]-2-(trifluoromethyl)benzenesulfonamide
SMILESCOc1ccc(CNS(=O)(=O)c2cc(S(=O)(=O)c3ccccc3)ccc2C(F)(F)F)c(OC)c1
InChIInChI=1S/C22H20F3NO6S2/c1-31-16-9-8-15(20(12-16)32-2)14-26-34(29,30)21-13-18(10-11-19(21)22(23,24)25)33(27,28)17-6-4-3-5-7-17/h3-13,26H,14H2,1-2H3
InChIKeySUWLYLVCYIGHFC-UHFFFAOYSA-N
MW515.53 g/mol
LogP4.03
Rot. Bonds8

About 5-(benzenesulfonyl)-N-[(2,4-dimethoxyphenyl)methyl]-2-(trifluoromethyl)benzenesulfonamide

5-(benzenesulfonyl)-N-[(2,4-dimethoxyphenyl)methyl]-2-(trifluoromethyl)benzenesulfonamide (PubChem CID 57430693) has the molecular formula C22H20F3NO6S2 and a molecular weight of 515.53 g/mol. Its IUPAC name is 5-(benzenesulfonyl)-N-[(2,4-dimethoxyphenyl)methyl]-2-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound Name5-(benzenesulfonyl)-N-[(2,4-dimethoxyphenyl)methyl]-2-(trifluoromethyl)benzenesulfonamide
PubChem CID57430693
Molecular FormulaC22H20F3NO6S2
Molecular Weight515.53 g/mol
Exact Mass515.07
IUPAC Name5-(benzenesulfonyl)-N-[(2,4-dimethoxyphenyl)methyl]-2-(trifluoromethyl)benzenesulfonamide
SMILESCOc1ccc(CNS(=O)(=O)c2cc(S(=O)(=O)c3ccccc3)ccc2C(F)(F)F)c(OC)c1
InChIInChI=1S/C22H20F3NO6S2/c1-31-16-9-8-15(20(12-16)32-2)14-26-34(29,30)21-13-18(10-11-19(21)22(23,24)25)33(27,28)17-6-4-3-5-7-17/h3-13,26H,14H2,1-2H3
InChIKeySUWLYLVCYIGHFC-UHFFFAOYSA-N
XLogP4.03
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.53
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(2-tert-butyl-4-methoxyphenyl)methyl]benzenesulfonamide
CID 4303229
5-(benzenesulfonyl)-N-(5-methoxy-2,3-dihydro-1H-inden-2-yl)-2-(trifluoromethyl)benzenesulfonamide
CID 57430764
N-[(2,4-dimethoxyphenyl)methyl]-2-methylbenzenesulfonamide
CID 110780745
N-[(2,4-dimethoxyphenyl)methyl]-2,5-dimethoxybenzenesulfonamide
CID 3750289
5-(benzenesulfonyl)-N-(2-hydroxypropyl)-2-(trifluoromethyl)benzenesulfonamide
CID 69116587
N-[(2,4-dimethoxyphenyl)methyl]-4-fluoro-3-methylbenzenesulfonamide
CID 110780736
3-acetyl-N-[(2,4-dimethoxyphenyl)methyl]benzenesulfonamide
CID 110780749
2,4-dimethoxy-N-[(2-methoxyphenyl)methyl]benzenesulfonamide
CID 6468216
N-(3-aminopropyl)-5-(benzenesulfonyl)-2-(trifluoromethyl)benzenesulfonamide
CID 57430751
1-[2-[[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]sulfonylamino]ethyl]-3-methylurea
CID 141159630
4-methoxy-N-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]benzenesulfonamide
CID 110445902
5-(benzenesulfonyl)-N-(oxan-4-ylmethyl)-2-(trifluoromethyl)benzenesulfonamide
CID 57430520

Frequently Asked Questions

What is the IUPAC name of 5-(benzenesulfonyl)-N-[(2,4-dimethoxyphenyl)methyl]-2-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of 5-(benzenesulfonyl)-N-[(2,4-dimethoxyphenyl)methyl]-2-(trifluoromethyl)benzenesulfonamide (CID 57430693) is 5-(benzenesulfonyl)-N-[(2,4-dimethoxyphenyl)methyl]-2-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for 5-(benzenesulfonyl)-N-[(2,4-dimethoxyphenyl)methyl]-2-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for 5-(benzenesulfonyl)-N-[(2,4-dimethoxyphenyl)methyl]-2-(trifluoromethyl)benzenesulfonamide is COc1ccc(CNS(=O)(=O)c2cc(S(=O)(=O)c3ccccc3)ccc2C(F)(F)F)c(OC)c1.
What is the InChIKey of 5-(benzenesulfonyl)-N-[(2,4-dimethoxyphenyl)methyl]-2-(trifluoromethyl)benzenesulfonamide?
The InChIKey is SUWLYLVCYIGHFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3NO6S2/c1-31-16-9-8-15(20(12-16)32-2)14-26-34(29,30)21-13-18(10-11-19(21)22(23,24)25)33(27,28)17-6-4-3-5-7-17/h3-13,26H,14H2,1-2H3.
What are the key properties of 5-(benzenesulfonyl)-N-[(2,4-dimethoxyphenyl)methyl]-2-(trifluoromethyl)benzenesulfonamide?
5-(benzenesulfonyl)-N-[(2,4-dimethoxyphenyl)methyl]-2-(trifluoromethyl)benzenesulfonamide has a molecular weight of 515.53 g/mol, XLogP of 4.03, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(benzenesulfonyl)-N-[(2,4-dimethoxyphenyl)methyl]-2-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 57430693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).