2-[4-[2-amino-5-chloro-4-(trifluoromethyl)anilino]phenyl]ethyl N-(4-methylphenyl)sulfonylcarbamate

C23H21ClF3N3O4S — CID 86611501

IUPAC2-[4-[2-amino-5-chloro-4-(trifluoromethyl)anilino]phenyl]ethyl N-(4-methylphenyl)sulfonylcarbamate
SMILESCc1ccc(S(=O)(=O)NC(=O)OCCc2ccc(Nc3cc(Cl)c(C(F)(F)F)cc3N)cc2)cc1
InChIInChI=1S/C23H21ClF3N3O4S/c1-14-2-8-17(9-3-14)35(32,33)30-22(31)34-11-10-15-4-6-16(7-5-15)29-21-13-19(24)18(12-20(21)28)23(25,26)27/h2-9,12-13,29H,10-11,28H2,1H3,(H,30,31)
InChIKeyKCQZAHWPNYEHIC-UHFFFAOYSA-N
MW527.95 g/mol
LogP5.65
Rot. Bonds7

About 2-[4-[2-amino-5-chloro-4-(trifluoromethyl)anilino]phenyl]ethyl N-(4-methylphenyl)sulfonylcarbamate

2-[4-[2-amino-5-chloro-4-(trifluoromethyl)anilino]phenyl]ethyl N-(4-methylphenyl)sulfonylcarbamate (PubChem CID 86611501) has the molecular formula C23H21ClF3N3O4S and a molecular weight of 527.95 g/mol. Its IUPAC name is 2-[4-[2-amino-5-chloro-4-(trifluoromethyl)anilino]phenyl]ethyl N-(4-methylphenyl)sulfonylcarbamate.

Molecular Properties

Compound Name2-[4-[2-amino-5-chloro-4-(trifluoromethyl)anilino]phenyl]ethyl N-(4-methylphenyl)sulfonylcarbamate
PubChem CID86611501
Molecular FormulaC23H21ClF3N3O4S
Molecular Weight527.95 g/mol
Exact Mass527.09
IUPAC Name2-[4-[2-amino-5-chloro-4-(trifluoromethyl)anilino]phenyl]ethyl N-(4-methylphenyl)sulfonylcarbamate
SMILESCc1ccc(S(=O)(=O)NC(=O)OCCc2ccc(Nc3cc(Cl)c(C(F)(F)F)cc3N)cc2)cc1
InChIInChI=1S/C23H21ClF3N3O4S/c1-14-2-8-17(9-3-14)35(32,33)30-22(31)34-11-10-15-4-6-16(7-5-15)29-21-13-19(24)18(12-20(21)28)23(25,26)27/h2-9,12-13,29H,10-11,28H2,1H3,(H,30,31)
InChIKeyKCQZAHWPNYEHIC-UHFFFAOYSA-N
XLogP5.65
TPSA110.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.95
LogP ≤ 55.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[6-chloro-2-pyridin-4-yl-5-(trifluoromethyl)benzimidazol-1-yl]phenyl]ethyl N-(4-methylphenyl)sulfonylcarbamate
CID 11700062
2-[4-[6-chloro-2-(1,5-dimethylpyrazol-3-yl)-5-(trifluoromethyl)benzimidazol-1-yl]phenyl]ethyl N-(4-methylphenyl)sulfonylcarbamate
CID 86585628
2-[4-[6-chloro-2-(3-pyridin-2-ylpropyl)-5-(trifluoromethyl)benzimidazol-1-yl]phenyl]ethyl N-(4-methylphenyl)sulfonylcarbamate;4-methylbenzenesulfonic acid
CID 172735575
2-[4-[2-amino-5-chloro-4-(trifluoromethyl)anilino]phenyl]propan-2-ol
CID 141052618
N-[3-chloro-4-(trifluoromethyl)phenyl]-4-methylbenzenesulfonamide
CID 169369956
2-[(4-methylphenoxy)carbonylamino]ethyl N-[4-(2-chloroethyl)phenyl]sulfonylcarbamate
CID 71675505
N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-4-methylbenzenesulfonamide
CID 3674738
2-[4-(3-butyl-5-methylpyrazol-1-yl)phenyl]ethyl N-(4-methylphenyl)sulfonylcarbamate
CID 90775429
N-[2-chloro-5-(trifluoromethyl)phenyl]-3-[4-[(4-methylphenyl)sulfamoyl]phenyl]propanamide
CID 2981886
2-cyanoethyl N-(4-methylphenyl)sulfonylcarbamate
CID 101122672
2-[4-[6-chloro-2-ethyl-5-(methoxymethyl)benzimidazol-1-yl]phenyl]ethyl N-(4-methylphenyl)sulfonylcarbamate
CID 21300433
[5-[3,5-bis(trifluoromethyl)phenyl]furan-2-yl]methyl N-(4-methylphenyl)sulfonylcarbamate
CID 2815462

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-amino-5-chloro-4-(trifluoromethyl)anilino]phenyl]ethyl N-(4-methylphenyl)sulfonylcarbamate?
The IUPAC name of 2-[4-[2-amino-5-chloro-4-(trifluoromethyl)anilino]phenyl]ethyl N-(4-methylphenyl)sulfonylcarbamate (CID 86611501) is 2-[4-[2-amino-5-chloro-4-(trifluoromethyl)anilino]phenyl]ethyl N-(4-methylphenyl)sulfonylcarbamate.
What is the SMILES notation for 2-[4-[2-amino-5-chloro-4-(trifluoromethyl)anilino]phenyl]ethyl N-(4-methylphenyl)sulfonylcarbamate?
The canonical SMILES for 2-[4-[2-amino-5-chloro-4-(trifluoromethyl)anilino]phenyl]ethyl N-(4-methylphenyl)sulfonylcarbamate is Cc1ccc(S(=O)(=O)NC(=O)OCCc2ccc(Nc3cc(Cl)c(C(F)(F)F)cc3N)cc2)cc1.
What is the InChIKey of 2-[4-[2-amino-5-chloro-4-(trifluoromethyl)anilino]phenyl]ethyl N-(4-methylphenyl)sulfonylcarbamate?
The InChIKey is KCQZAHWPNYEHIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClF3N3O4S/c1-14-2-8-17(9-3-14)35(32,33)30-22(31)34-11-10-15-4-6-16(7-5-15)29-21-13-19(24)18(12-20(21)28)23(25,26)27/h2-9,12-13,29H,10-11,28H2,1H3,(H,30,31).
What are the key properties of 2-[4-[2-amino-5-chloro-4-(trifluoromethyl)anilino]phenyl]ethyl N-(4-methylphenyl)sulfonylcarbamate?
2-[4-[2-amino-5-chloro-4-(trifluoromethyl)anilino]phenyl]ethyl N-(4-methylphenyl)sulfonylcarbamate has a molecular weight of 527.95 g/mol, XLogP of 5.65, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-amino-5-chloro-4-(trifluoromethyl)anilino]phenyl]ethyl N-(4-methylphenyl)sulfonylcarbamate is sourced from PubChem (CID 86611501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).