tert-butyl 2-[3-chloro-N-methylsulfonyl-4-[4-(trifluoromethyl)phenyl]anilino]acetate

C20H21ClF3NO4S — CID 140550551

IUPACtert-butyl 2-[3-chloro-N-methylsulfonyl-4-[4-(trifluoromethyl)phenyl]anilino]acetate
SMILESCC(C)(C)OC(=O)CN(c1ccc(-c2ccc(C(F)(F)F)cc2)c(Cl)c1)S(C)(=O)=O
InChIInChI=1S/C20H21ClF3NO4S/c1-19(2,3)29-18(26)12-25(30(4,27)28)15-9-10-16(17(21)11-15)13-5-7-14(8-6-13)20(22,23)24/h5-11H,12H2,1-4H3
InChIKeyBXMHINBVLNWWLV-UHFFFAOYSA-N
MW463.91 g/mol
LogP5.13
Rot. Bonds5

About tert-butyl 2-[3-chloro-N-methylsulfonyl-4-[4-(trifluoromethyl)phenyl]anilino]acetate

tert-butyl 2-[3-chloro-N-methylsulfonyl-4-[4-(trifluoromethyl)phenyl]anilino]acetate (PubChem CID 140550551) has the molecular formula C20H21ClF3NO4S and a molecular weight of 463.91 g/mol. Its IUPAC name is tert-butyl 2-[3-chloro-N-methylsulfonyl-4-[4-(trifluoromethyl)phenyl]anilino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[3-chloro-N-methylsulfonyl-4-[4-(trifluoromethyl)phenyl]anilino]acetate
PubChem CID140550551
Molecular FormulaC20H21ClF3NO4S
Molecular Weight463.91 g/mol
Exact Mass463.08
IUPAC Nametert-butyl 2-[3-chloro-N-methylsulfonyl-4-[4-(trifluoromethyl)phenyl]anilino]acetate
SMILESCC(C)(C)OC(=O)CN(c1ccc(-c2ccc(C(F)(F)F)cc2)c(Cl)c1)S(C)(=O)=O
InChIInChI=1S/C20H21ClF3NO4S/c1-19(2,3)29-18(26)12-25(30(4,27)28)15-9-10-16(17(21)11-15)13-5-7-14(8-6-13)20(22,23)24/h5-11H,12H2,1-4H3
InChIKeyBXMHINBVLNWWLV-UHFFFAOYSA-N
XLogP5.13
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.91
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-chloro-4-methylphenyl)-N-(methylsulfonyl)glycine
CID 846643
methyl N-(3-chloro-4-methylphenyl)-N-(methylsulfonyl)glycinate
CID 675000
ethyl 2-[3-chloro-4-(4-chloro-3-fluorophenyl)-N-methylsulfonylanilino]acetate
CID 46190777
ethyl 2-(3-chloro-2-methyl-N-[4-(trifluoromethyl)phenyl]sulfonylanilino)acetate
CID 58009384
3-[(3-Chloro-4-trifluoromethyl-phenyl)-methoxycarbonylmethyl-amino]-propionic acid tert-butyl ester
CID 67074349
2-[3-chloro-N-methylsulfonyl-4-[4-(trifluoromethyl)phenyl]anilino]acetic acid
CID 68618092
2-[3-chloro-4-(4-chloro-3-fluorophenyl)-N-methylsulfonylanilino]acetic acid
CID 68618900
N-[3-chloro-4-(4-chloro-3-fluorophenyl)phenyl]-N-(2-methoxyethyl)methanesulfonamide
CID 68619182
2-[3-chloro-4-(3-chloro-4-fluorophenyl)-N-methylsulfonylanilino]acetic acid
CID 68619991
tert-butyl 2-[3-chloro-4-(3-chloro-4-fluorophenyl)-N-methylsulfonylanilino]acetate
CID 68620004
tert-butyl 2-[2,3-dichloro-4-(4-fluorophenyl)-N-methylsulfonylanilino]acetate
CID 68620189
methyl 2-(3-chloro-N-(4-fluorophenyl)sulfonyl-4-methylanilino)acetate
CID 100503497

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-chloro-N-methylsulfonyl-4-[4-(trifluoromethyl)phenyl]anilino]acetate?
The IUPAC name of tert-butyl 2-[3-chloro-N-methylsulfonyl-4-[4-(trifluoromethyl)phenyl]anilino]acetate (CID 140550551) is tert-butyl 2-[3-chloro-N-methylsulfonyl-4-[4-(trifluoromethyl)phenyl]anilino]acetate.
What is the SMILES notation for tert-butyl 2-[3-chloro-N-methylsulfonyl-4-[4-(trifluoromethyl)phenyl]anilino]acetate?
The canonical SMILES for tert-butyl 2-[3-chloro-N-methylsulfonyl-4-[4-(trifluoromethyl)phenyl]anilino]acetate is CC(C)(C)OC(=O)CN(c1ccc(-c2ccc(C(F)(F)F)cc2)c(Cl)c1)S(C)(=O)=O.
What is the InChIKey of tert-butyl 2-[3-chloro-N-methylsulfonyl-4-[4-(trifluoromethyl)phenyl]anilino]acetate?
The InChIKey is BXMHINBVLNWWLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClF3NO4S/c1-19(2,3)29-18(26)12-25(30(4,27)28)15-9-10-16(17(21)11-15)13-5-7-14(8-6-13)20(22,23)24/h5-11H,12H2,1-4H3.
What are the key properties of tert-butyl 2-[3-chloro-N-methylsulfonyl-4-[4-(trifluoromethyl)phenyl]anilino]acetate?
tert-butyl 2-[3-chloro-N-methylsulfonyl-4-[4-(trifluoromethyl)phenyl]anilino]acetate has a molecular weight of 463.91 g/mol, XLogP of 5.13, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[3-chloro-N-methylsulfonyl-4-[4-(trifluoromethyl)phenyl]anilino]acetate is sourced from PubChem (CID 140550551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).