ethyl 4-[butyl-(3-chloro-4-methylphenyl)sulfonylamino]benzoate

C20H24ClNO4S — CID 3457608

IUPACethyl 4-[butyl-(3-chloro-4-methylphenyl)sulfonylamino]benzoate
SMILESCCCCN(c1ccc(C(=O)OCC)cc1)S(=O)(=O)c1ccc(C)c(Cl)c1
InChIInChI=1S/C20H24ClNO4S/c1-4-6-13-22(17-10-8-16(9-11-17)20(23)26-5-2)27(24,25)18-12-7-15(3)19(21)14-18/h7-12,14H,4-6,13H2,1-3H3
InChIKeyRDGUBDJPQYCWTI-UHFFFAOYSA-N
MW409.94 g/mol
LogP4.82
Rot. Bonds8

About ethyl 4-[butyl-(3-chloro-4-methylphenyl)sulfonylamino]benzoate

ethyl 4-[butyl-(3-chloro-4-methylphenyl)sulfonylamino]benzoate (PubChem CID 3457608) has the molecular formula C20H24ClNO4S and a molecular weight of 409.94 g/mol. Its IUPAC name is ethyl 4-[butyl-(3-chloro-4-methylphenyl)sulfonylamino]benzoate.

Molecular Properties

Compound Nameethyl 4-[butyl-(3-chloro-4-methylphenyl)sulfonylamino]benzoate
PubChem CID3457608
Molecular FormulaC20H24ClNO4S
Molecular Weight409.94 g/mol
Exact Mass409.11
IUPAC Nameethyl 4-[butyl-(3-chloro-4-methylphenyl)sulfonylamino]benzoate
SMILESCCCCN(c1ccc(C(=O)OCC)cc1)S(=O)(=O)c1ccc(C)c(Cl)c1
InChIInChI=1S/C20H24ClNO4S/c1-4-6-13-22(17-10-8-16(9-11-17)20(23)26-5-2)27(24,25)18-12-7-15(3)19(21)14-18/h7-12,14H,4-6,13H2,1-3H3
InChIKeyRDGUBDJPQYCWTI-UHFFFAOYSA-N
XLogP4.82
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.94
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-[butyl-(4-ethylphenyl)sulfonylamino]benzoate
CID 3785421
3-chloro-N-ethyl-4-methyl-N-phenylbenzenesulfonamide
CID 3859745
ethyl 4-[[(2S)-3,3-diethoxy-2-hydroxypropyl]-(4-methylphenyl)sulfonylamino]benzoate
CID 92529564
dimethyl 5-[(3-amino-4-chlorophenyl)sulfonyl-octadecylamino]benzene-1,3-dicarboxylate
CID 154137596
ethyl 4-[(3-chloro-4-methoxyphenyl)sulfonyl-ethylamino]-3-methylbenzoate
CID 100514650
ethyl 4-[(2-amino-2-oxoethyl)-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)amino]benzoate
CID 19260249
ethyl 4-[[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzoate
CID 30171209
ethyl 4-[heptyl(propan-2-yl)amino]benzoate
CID 139788803
N-butyl-2,4-dichloro-5-methyl-N-phenylbenzenesulfonamide
CID 3856862
ethyl 3-[[2-(4-fluoro-N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-4-methylbenzoate
CID 30272860
ethyl 4-[(2-chlorophenyl)methyl-methylsulfonylamino]benzoate
CID 1281132
ethyl 3-chloro-4-[4-(3,4-dimethyl-N-methylsulfonylanilino)butanoylamino]benzoate
CID 43909074

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[butyl-(3-chloro-4-methylphenyl)sulfonylamino]benzoate?
The IUPAC name of ethyl 4-[butyl-(3-chloro-4-methylphenyl)sulfonylamino]benzoate (CID 3457608) is ethyl 4-[butyl-(3-chloro-4-methylphenyl)sulfonylamino]benzoate.
What is the SMILES notation for ethyl 4-[butyl-(3-chloro-4-methylphenyl)sulfonylamino]benzoate?
The canonical SMILES for ethyl 4-[butyl-(3-chloro-4-methylphenyl)sulfonylamino]benzoate is CCCCN(c1ccc(C(=O)OCC)cc1)S(=O)(=O)c1ccc(C)c(Cl)c1.
What is the InChIKey of ethyl 4-[butyl-(3-chloro-4-methylphenyl)sulfonylamino]benzoate?
The InChIKey is RDGUBDJPQYCWTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClNO4S/c1-4-6-13-22(17-10-8-16(9-11-17)20(23)26-5-2)27(24,25)18-12-7-15(3)19(21)14-18/h7-12,14H,4-6,13H2,1-3H3.
What are the key properties of ethyl 4-[butyl-(3-chloro-4-methylphenyl)sulfonylamino]benzoate?
ethyl 4-[butyl-(3-chloro-4-methylphenyl)sulfonylamino]benzoate has a molecular weight of 409.94 g/mol, XLogP of 4.82, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[butyl-(3-chloro-4-methylphenyl)sulfonylamino]benzoate is sourced from PubChem (CID 3457608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).