(E)-3-[4-[[2-[2,6-dichloro-N-propyl-4-(trifluoromethyl)anilino]ethylamino]sulfamoyl]phenyl]prop-2-enoic acid

C21H22Cl2F3N3O4S — CID 6173978

IUPAC(E)-3-[4-[[2-[2,6-dichloro-N-propyl-4-(trifluoromethyl)anilino]ethylamino]sulfamoyl]phenyl]prop-2-enoic acid
SMILESCCCN(CCNNS(=O)(=O)c1ccc(/C=C/C(=O)O)cc1)c1c(Cl)cc(C(F)(F)F)cc1Cl
InChIInChI=1S/C21H22Cl2F3N3O4S/c1-2-10-29(20-17(22)12-15(13-18(20)23)21(24,25)26)11-9-27-28-34(32,33)16-6-3-14(4-7-16)5-8-19(30)31/h3-8,12-13,27-28H,2,9-11H2,1H3,(H,30,31)/b8-5+
InChIKeyRNCVCYXBYUABNI-VMPITWQZSA-N
MW540.39 g/mol
LogP4.81
Rot. Bonds11

About (E)-3-[4-[[2-[2,6-dichloro-N-propyl-4-(trifluoromethyl)anilino]ethylamino]sulfamoyl]phenyl]prop-2-enoic acid

(E)-3-[4-[[2-[2,6-dichloro-N-propyl-4-(trifluoromethyl)anilino]ethylamino]sulfamoyl]phenyl]prop-2-enoic acid (PubChem CID 6173978) has the molecular formula C21H22Cl2F3N3O4S and a molecular weight of 540.39 g/mol. Its IUPAC name is (E)-3-[4-[[2-[2,6-dichloro-N-propyl-4-(trifluoromethyl)anilino]ethylamino]sulfamoyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[[2-[2,6-dichloro-N-propyl-4-(trifluoromethyl)anilino]ethylamino]sulfamoyl]phenyl]prop-2-enoic acid
PubChem CID6173978
Molecular FormulaC21H22Cl2F3N3O4S
Molecular Weight540.39 g/mol
Exact Mass539.07
IUPAC Name(E)-3-[4-[[2-[2,6-dichloro-N-propyl-4-(trifluoromethyl)anilino]ethylamino]sulfamoyl]phenyl]prop-2-enoic acid
SMILESCCCN(CCNNS(=O)(=O)c1ccc(/C=C/C(=O)O)cc1)c1c(Cl)cc(C(F)(F)F)cc1Cl
InChIInChI=1S/C21H22Cl2F3N3O4S/c1-2-10-29(20-17(22)12-15(13-18(20)23)21(24,25)26)11-9-27-28-34(32,33)16-6-3-14(4-7-16)5-8-19(30)31/h3-8,12-13,27-28H,2,9-11H2,1H3,(H,30,31)/b8-5+
InChIKeyRNCVCYXBYUABNI-VMPITWQZSA-N
XLogP4.81
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.39
LogP ≤ 54.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[4-[[2-[2,6-dichloro-N-propyl-4-(trifluoromethyl)anilino]ethylamino]sulfamoyl]phenyl]prop-2-enoic acid
CID 4644651
3-[4-(dipropylamino)-3,5-difluorophenyl]prop-2-enoic acid
CID 76997994
(E)-3-[4-(2,2,2-trifluoroethoxysulfamoyl)phenyl]prop-2-enoic acid
CID 82712506
3-[4-[(2,3-dihydroxy-2-methylpropyl)sulfamoyl]phenyl]prop-2-enoic acid
CID 77114458
(E)-3-[4-(2,2-dimethylbutylsulfamoyl)phenyl]prop-2-enoic acid
CID 103460325
(E)-3-[4-[[2-[benzenesulfonyl(propyl)amino]-5-(trifluoromethyl)phenoxy]methyl]phenyl]prop-2-enoic acid
CID 22671983
(E)-3-[4-[cyclopropyl(propyl)sulfamoyl]phenyl]prop-2-enoic acid
CID 43270285
3-[4-[(4-chlorophenyl)sulfamoyl]phenyl]prop-2-enoic acid
CID 67019619
(E)-3-[3-chloro-4-(ethylsulfamoyl)phenyl]prop-2-enoic acid
CID 94231086
3-[3-chloro-4-[methyl(propyl)sulfamoyl]phenyl]prop-2-enoic acid
CID 76907917
(E)-3-[2,6-dipropyl-4-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 66856039
(E)-3-[4-(1,1-difluorobutyl)phenyl]prop-2-enoic acid
CID 116992184

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[[2-[2,6-dichloro-N-propyl-4-(trifluoromethyl)anilino]ethylamino]sulfamoyl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[[2-[2,6-dichloro-N-propyl-4-(trifluoromethyl)anilino]ethylamino]sulfamoyl]phenyl]prop-2-enoic acid (CID 6173978) is (E)-3-[4-[[2-[2,6-dichloro-N-propyl-4-(trifluoromethyl)anilino]ethylamino]sulfamoyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[[2-[2,6-dichloro-N-propyl-4-(trifluoromethyl)anilino]ethylamino]sulfamoyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[[2-[2,6-dichloro-N-propyl-4-(trifluoromethyl)anilino]ethylamino]sulfamoyl]phenyl]prop-2-enoic acid is CCCN(CCNNS(=O)(=O)c1ccc(/C=C/C(=O)O)cc1)c1c(Cl)cc(C(F)(F)F)cc1Cl.
What is the InChIKey of (E)-3-[4-[[2-[2,6-dichloro-N-propyl-4-(trifluoromethyl)anilino]ethylamino]sulfamoyl]phenyl]prop-2-enoic acid?
The InChIKey is RNCVCYXBYUABNI-VMPITWQZSA-N. The full InChI is InChI=1S/C21H22Cl2F3N3O4S/c1-2-10-29(20-17(22)12-15(13-18(20)23)21(24,25)26)11-9-27-28-34(32,33)16-6-3-14(4-7-16)5-8-19(30)31/h3-8,12-13,27-28H,2,9-11H2,1H3,(H,30,31)/b8-5+.
What are the key properties of (E)-3-[4-[[2-[2,6-dichloro-N-propyl-4-(trifluoromethyl)anilino]ethylamino]sulfamoyl]phenyl]prop-2-enoic acid?
(E)-3-[4-[[2-[2,6-dichloro-N-propyl-4-(trifluoromethyl)anilino]ethylamino]sulfamoyl]phenyl]prop-2-enoic acid has a molecular weight of 540.39 g/mol, XLogP of 4.81, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[[2-[2,6-dichloro-N-propyl-4-(trifluoromethyl)anilino]ethylamino]sulfamoyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 6173978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).