N-(1,3-benzodioxol-5-ylmethyl)-2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetamide

C24H20ClF3N2O5S — CID 126276142

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc3c(c2)OCO3)c2ccc(Cl)c(C(F)(F)F)c2)cc1
InChIInChI=1S/C24H20ClF3N2O5S/c1-15-2-6-18(7-3-15)36(32,33)30(17-5-8-20(25)19(11-17)24(26,27)28)13-23(31)29-12-16-4-9-21-22(10-16)35-14-34-21/h2-11H,12-14H2,1H3,(H,29,31)
InChIKeyMYLGKROJTXOVLX-UHFFFAOYSA-N
MW540.95 g/mol
LogP4.91
Rot. Bonds7

About N-(1,3-benzodioxol-5-ylmethyl)-2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetamide

N-(1,3-benzodioxol-5-ylmethyl)-2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetamide (PubChem CID 126276142) has the molecular formula C24H20ClF3N2O5S and a molecular weight of 540.95 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetamide
PubChem CID126276142
Molecular FormulaC24H20ClF3N2O5S
Molecular Weight540.95 g/mol
Exact Mass540.07
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc3c(c2)OCO3)c2ccc(Cl)c(C(F)(F)F)c2)cc1
InChIInChI=1S/C24H20ClF3N2O5S/c1-15-2-6-18(7-3-15)36(32,33)30(17-5-8-20(25)19(11-17)24(26,27)28)13-23(31)29-12-16-4-9-21-22(10-16)35-14-34-21/h2-11H,12-14H2,1H3,(H,29,31)
InChIKeyMYLGKROJTXOVLX-UHFFFAOYSA-N
XLogP4.91
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.95
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]acetamide
CID 1297414
2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-[(3,4-diethoxyphenyl)methyl]acetamide
CID 43895056
2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]acetamide
CID 46767575
N-(1,3-benzodioxol-5-ylmethyl)-2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetamide
CID 126325883
2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-[[4-[(4-fluorophenyl)methoxy]phenyl]methyl]acetamide
CID 43895058
2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-[(2-ethoxyphenyl)methyl]acetamide
CID 99943384
N-(1,3-benzodioxol-5-ylmethyl)-2-(N-(4-chlorophenyl)sulfonylanilino)acetamide
CID 21372613
2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-[2-(cyclohexen-1-yl)ethyl]acetamide
CID 126031781
2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-(2-methylphenyl)acetamide
CID 30173099
2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-[3-[(3-methylphenyl)methylsulfanyl]propyl]acetamide
CID 43895084
2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]-N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]acetamide
CID 6078694
2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]-N-[(4-methylphenyl)methyl]acetamide
CID 1006651

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetamide (CID 126276142) is N-(1,3-benzodioxol-5-ylmethyl)-2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetamide is Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc3c(c2)OCO3)c2ccc(Cl)c(C(F)(F)F)c2)cc1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetamide?
The InChIKey is MYLGKROJTXOVLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClF3N2O5S/c1-15-2-6-18(7-3-15)36(32,33)30(17-5-8-20(25)19(11-17)24(26,27)28)13-23(31)29-12-16-4-9-21-22(10-16)35-14-34-21/h2-11H,12-14H2,1H3,(H,29,31).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetamide has a molecular weight of 540.95 g/mol, XLogP of 4.91, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetamide is sourced from PubChem (CID 126276142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).