4-iodo-N-[4-[methyl(methylsulfonyl)amino]-3-[[2-methyl-5-(trifluoromethyl)phenyl]methoxy]phenyl]benzamide

C24H22F3IN2O4S — CID 67283044

IUPAC4-iodo-N-[4-[methyl(methylsulfonyl)amino]-3-[[2-methyl-5-(trifluoromethyl)phenyl]methoxy]phenyl]benzamide
SMILESCc1ccc(C(F)(F)F)cc1COc1cc(NC(=O)c2ccc(I)cc2)ccc1N(C)S(C)(=O)=O
InChIInChI=1S/C24H22F3IN2O4S/c1-15-4-7-18(24(25,26)27)12-17(15)14-34-22-13-20(10-11-21(22)30(2)35(3,32)33)29-23(31)16-5-8-19(28)9-6-16/h4-13H,14H2,1-3H3,(H,29,31)
InChIKeyFDJIBRUWNZYNJH-UHFFFAOYSA-N
MW618.42 g/mol
LogP5.85
Rot. Bonds7

About 4-iodo-N-[4-[methyl(methylsulfonyl)amino]-3-[[2-methyl-5-(trifluoromethyl)phenyl]methoxy]phenyl]benzamide

4-iodo-N-[4-[methyl(methylsulfonyl)amino]-3-[[2-methyl-5-(trifluoromethyl)phenyl]methoxy]phenyl]benzamide (PubChem CID 67283044) has the molecular formula C24H22F3IN2O4S and a molecular weight of 618.42 g/mol. Its IUPAC name is 4-iodo-N-[4-[methyl(methylsulfonyl)amino]-3-[[2-methyl-5-(trifluoromethyl)phenyl]methoxy]phenyl]benzamide.

Molecular Properties

Compound Name4-iodo-N-[4-[methyl(methylsulfonyl)amino]-3-[[2-methyl-5-(trifluoromethyl)phenyl]methoxy]phenyl]benzamide
PubChem CID67283044
Molecular FormulaC24H22F3IN2O4S
Molecular Weight618.42 g/mol
Exact Mass618.03
IUPAC Name4-iodo-N-[4-[methyl(methylsulfonyl)amino]-3-[[2-methyl-5-(trifluoromethyl)phenyl]methoxy]phenyl]benzamide
SMILESCc1ccc(C(F)(F)F)cc1COc1cc(NC(=O)c2ccc(I)cc2)ccc1N(C)S(C)(=O)=O
InChIInChI=1S/C24H22F3IN2O4S/c1-15-4-7-18(24(25,26)27)12-17(15)14-34-22-13-20(10-11-21(22)30(2)35(3,32)33)29-23(31)16-5-8-19(28)9-6-16/h4-13H,14H2,1-3H3,(H,29,31)
InChIKeyFDJIBRUWNZYNJH-UHFFFAOYSA-N
XLogP5.85
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.42
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N-[3-[(2,5-dimethylphenyl)methoxy]-4-[methyl(methylsulfonyl)amino]phenyl]cyclohexanecarboxamide
CID 24873741
N-(3-((2,5-dimethylbenzyl)oxy)-4-(N-methylmethylsulfonamido)phenyl)-2,3-dihydro-1H-indene-5-carboxamide
CID 56967399
Antitrypanosomal agent 5
CID 164887470
N-[4-[methyl(methylsulfonyl)amino]-3-phenylmethoxyphenyl]cyclohexanecarboxamide
CID 24807243
4-cyano-N-[4-[methyl(methylsulfonyl)amino]-3-phenylmethoxyphenyl]benzamide
CID 24807434
N-[3-[(2,5-dimethoxyphenyl)methoxy]-4-[methyl(methylsulfonyl)amino]phenyl]-4-iodobenzamide
CID 56961781
4-chloro-N-[3-[(2,5-dimethylphenyl)methoxy]-4-[methyl(methylsulfonyl)amino]phenyl]-3-nitrobenzamide
CID 56968624
3,4-dichloro-N-[3-[(2,5-dimethylphenyl)methoxy]-4-[methyl(methylsulfonyl)amino]phenyl]benzamide
CID 56968625
N-[3-[(2,5-dimethylphenyl)methoxy]-4-[methyl(methylsulfonyl)amino]phenyl]naphthalene-2-carboxamide
CID 56968836
4-cyano-N-[3-[(2,5-dimethylphenyl)methoxy]-4-[methyl(methylsulfonyl)amino]phenyl]benzamide
CID 56968838
4-bromo-N-[3-[(2,5-dimethylphenyl)methoxy]-4-[methyl(methylsulfonyl)amino]phenyl]benzamide
CID 56968840
N-[3-[(2,5-dimethylphenyl)methoxy]-4-[methyl(methylsulfonyl)amino]phenyl]-3,4,5-trimethoxybenzamide
CID 56969062

Frequently Asked Questions

What is the IUPAC name of 4-iodo-N-[4-[methyl(methylsulfonyl)amino]-3-[[2-methyl-5-(trifluoromethyl)phenyl]methoxy]phenyl]benzamide?
The IUPAC name of 4-iodo-N-[4-[methyl(methylsulfonyl)amino]-3-[[2-methyl-5-(trifluoromethyl)phenyl]methoxy]phenyl]benzamide (CID 67283044) is 4-iodo-N-[4-[methyl(methylsulfonyl)amino]-3-[[2-methyl-5-(trifluoromethyl)phenyl]methoxy]phenyl]benzamide.
What is the SMILES notation for 4-iodo-N-[4-[methyl(methylsulfonyl)amino]-3-[[2-methyl-5-(trifluoromethyl)phenyl]methoxy]phenyl]benzamide?
The canonical SMILES for 4-iodo-N-[4-[methyl(methylsulfonyl)amino]-3-[[2-methyl-5-(trifluoromethyl)phenyl]methoxy]phenyl]benzamide is Cc1ccc(C(F)(F)F)cc1COc1cc(NC(=O)c2ccc(I)cc2)ccc1N(C)S(C)(=O)=O.
What is the InChIKey of 4-iodo-N-[4-[methyl(methylsulfonyl)amino]-3-[[2-methyl-5-(trifluoromethyl)phenyl]methoxy]phenyl]benzamide?
The InChIKey is FDJIBRUWNZYNJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3IN2O4S/c1-15-4-7-18(24(25,26)27)12-17(15)14-34-22-13-20(10-11-21(22)30(2)35(3,32)33)29-23(31)16-5-8-19(28)9-6-16/h4-13H,14H2,1-3H3,(H,29,31).
What are the key properties of 4-iodo-N-[4-[methyl(methylsulfonyl)amino]-3-[[2-methyl-5-(trifluoromethyl)phenyl]methoxy]phenyl]benzamide?
4-iodo-N-[4-[methyl(methylsulfonyl)amino]-3-[[2-methyl-5-(trifluoromethyl)phenyl]methoxy]phenyl]benzamide has a molecular weight of 618.42 g/mol, XLogP of 5.85, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodo-N-[4-[methyl(methylsulfonyl)amino]-3-[[2-methyl-5-(trifluoromethyl)phenyl]methoxy]phenyl]benzamide is sourced from PubChem (CID 67283044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).