2-[[3-(dimethylsulfamoyl)benzoyl]amino]ethyl 2-chloro-4,5-difluorobenzoate

C18H17ClF2N2O5S — CID 2373187

IUPAC2-[[3-(dimethylsulfamoyl)benzoyl]amino]ethyl 2-chloro-4,5-difluorobenzoate
SMILESCN(C)S(=O)(=O)c1cccc(C(=O)NCCOC(=O)c2cc(F)c(F)cc2Cl)c1
InChIInChI=1S/C18H17ClF2N2O5S/c1-23(2)29(26,27)12-5-3-4-11(8-12)17(24)22-6-7-28-18(25)13-9-15(20)16(21)10-14(13)19/h3-5,8-10H,6-7H2,1-2H3,(H,22,24)
InChIKeyAMFCEACZNVUFCX-UHFFFAOYSA-N
MW446.86 g/mol
LogP2.46
Rot. Bonds7

About 2-[[3-(dimethylsulfamoyl)benzoyl]amino]ethyl 2-chloro-4,5-difluorobenzoate

2-[[3-(dimethylsulfamoyl)benzoyl]amino]ethyl 2-chloro-4,5-difluorobenzoate (PubChem CID 2373187) has the molecular formula C18H17ClF2N2O5S and a molecular weight of 446.86 g/mol. Its IUPAC name is 2-[[3-(dimethylsulfamoyl)benzoyl]amino]ethyl 2-chloro-4,5-difluorobenzoate.

Molecular Properties

Compound Name2-[[3-(dimethylsulfamoyl)benzoyl]amino]ethyl 2-chloro-4,5-difluorobenzoate
PubChem CID2373187
Molecular FormulaC18H17ClF2N2O5S
Molecular Weight446.86 g/mol
Exact Mass446.05
IUPAC Name2-[[3-(dimethylsulfamoyl)benzoyl]amino]ethyl 2-chloro-4,5-difluorobenzoate
SMILESCN(C)S(=O)(=O)c1cccc(C(=O)NCCOC(=O)c2cc(F)c(F)cc2Cl)c1
InChIInChI=1S/C18H17ClF2N2O5S/c1-23(2)29(26,27)12-5-3-4-11(8-12)17(24)22-6-7-28-18(25)13-9-15(20)16(21)10-14(13)19/h3-5,8-10H,6-7H2,1-2H3,(H,22,24)
InChIKeyAMFCEACZNVUFCX-UHFFFAOYSA-N
XLogP2.46
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.86
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

[2-(Cyclopropylamino)-2-oxoethyl] 2-chloro-5-[(4-fluorophenyl)-methylsulfamoyl]benzoate
CID 2097465
[2-[(4-Fluorophenyl)methylamino]-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
CID 2346486
[2-(Benzylamino)-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
CID 2363961
2-[[4-(Diethylsulfamoyl)benzoyl]amino]ethyl 2,4-difluorobenzoate
CID 2328727
[2-(Benzylamino)-2-oxoethyl] 4-(dimethylsulfamoyl)benzoate
CID 2357803
[2-[(4-Chlorophenyl)methylamino]-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 2433615
[2-(Butylamino)-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate
CID 2461830
[2-(Benzylamino)-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate
CID 2465012
[2-[(4-Methylphenyl)methylamino]-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate
CID 2511040
[2-(Benzylamino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate
CID 2550536
[2-(Cyclopropylamino)-2-oxoethyl] 3-(benzylsulfamoyl)-4-chlorobenzoate
CID 2599570
[2-[Cyclopropylmethyl(propyl)amino]-2-oxoethyl] 4-[[(3-chloro-4-fluorophenyl)sulfonylamino]methyl]benzoate
CID 4237772

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(dimethylsulfamoyl)benzoyl]amino]ethyl 2-chloro-4,5-difluorobenzoate?
The IUPAC name of 2-[[3-(dimethylsulfamoyl)benzoyl]amino]ethyl 2-chloro-4,5-difluorobenzoate (CID 2373187) is 2-[[3-(dimethylsulfamoyl)benzoyl]amino]ethyl 2-chloro-4,5-difluorobenzoate.
What is the SMILES notation for 2-[[3-(dimethylsulfamoyl)benzoyl]amino]ethyl 2-chloro-4,5-difluorobenzoate?
The canonical SMILES for 2-[[3-(dimethylsulfamoyl)benzoyl]amino]ethyl 2-chloro-4,5-difluorobenzoate is CN(C)S(=O)(=O)c1cccc(C(=O)NCCOC(=O)c2cc(F)c(F)cc2Cl)c1.
What is the InChIKey of 2-[[3-(dimethylsulfamoyl)benzoyl]amino]ethyl 2-chloro-4,5-difluorobenzoate?
The InChIKey is AMFCEACZNVUFCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClF2N2O5S/c1-23(2)29(26,27)12-5-3-4-11(8-12)17(24)22-6-7-28-18(25)13-9-15(20)16(21)10-14(13)19/h3-5,8-10H,6-7H2,1-2H3,(H,22,24).
What are the key properties of 2-[[3-(dimethylsulfamoyl)benzoyl]amino]ethyl 2-chloro-4,5-difluorobenzoate?
2-[[3-(dimethylsulfamoyl)benzoyl]amino]ethyl 2-chloro-4,5-difluorobenzoate has a molecular weight of 446.86 g/mol, XLogP of 2.46, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(dimethylsulfamoyl)benzoyl]amino]ethyl 2-chloro-4,5-difluorobenzoate is sourced from PubChem (CID 2373187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).