tert-butyl 4-[(4-chloro-3-sulfamoylbenzoyl)amino]benzoate

C18H19ClN2O5S — CID 162715155

IUPACtert-butyl 4-[(4-chloro-3-sulfamoylbenzoyl)amino]benzoate
SMILESCC(C)(C)OC(=O)c1ccc(NC(=O)c2ccc(Cl)c(S(N)(=O)=O)c2)cc1
InChIInChI=1S/C18H19ClN2O5S/c1-18(2,3)26-17(23)11-4-7-13(8-5-11)21-16(22)12-6-9-14(19)15(10-12)27(20,24)25/h4-10H,1-3H3,(H,21,22)(H2,20,24,25)
InChIKeyJUOHVPUSQDMDBA-UHFFFAOYSA-N
MW410.88 g/mol
LogP3.19
Rot. Bonds4

About tert-butyl 4-[(4-chloro-3-sulfamoylbenzoyl)amino]benzoate

tert-butyl 4-[(4-chloro-3-sulfamoylbenzoyl)amino]benzoate (PubChem CID 162715155) has the molecular formula C18H19ClN2O5S and a molecular weight of 410.88 g/mol. Its IUPAC name is tert-butyl 4-[(4-chloro-3-sulfamoylbenzoyl)amino]benzoate.

Molecular Properties

Compound Nametert-butyl 4-[(4-chloro-3-sulfamoylbenzoyl)amino]benzoate
PubChem CID162715155
Molecular FormulaC18H19ClN2O5S
Molecular Weight410.88 g/mol
Exact Mass410.07
IUPAC Nametert-butyl 4-[(4-chloro-3-sulfamoylbenzoyl)amino]benzoate
SMILESCC(C)(C)OC(=O)c1ccc(NC(=O)c2ccc(Cl)c(S(N)(=O)=O)c2)cc1
InChIInChI=1S/C18H19ClN2O5S/c1-18(2,3)26-17(23)11-4-7-13(8-5-11)21-16(22)12-6-9-14(19)15(10-12)27(20,24)25/h4-10H,1-3H3,(H,21,22)(H2,20,24,25)
InChIKeyJUOHVPUSQDMDBA-UHFFFAOYSA-N
XLogP3.19
TPSA115.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.88
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

Methyl 4-[(2,4-dichloro-5-morpholin-4-ylsulfonylbenzoyl)amino]-2,6-difluorobenzoate
CID 132191122
Ethyl 4-((4-chlorobenzoyl)amino)benzoate
CID 180788
4-Chlorobenzyl 4-(acetylamino)benzoate
CID 902754
4-(4-Chloro-3-phenylcarbamoyl-benzenesulfonylamino)-benzoic acid
CID 1087378
(2-Anilino-2-oxoethyl) 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate
CID 2122384
ethyl 4-{[N-(4-chlorobenzyl)-N-(methylsulfonyl)glycyl]amino}benzoate
CID 2228143
Methyl 4-[(3-{4-[(ethylamino)sulfonyl]phenyl}propanoyl)amino]benzoate
CID 2242819
(2-Amino-2-oxoethyl) 4-chloro-3-[methyl(phenyl)sulfamoyl]benzoate
CID 2376707
[2-Oxo-2-(prop-2-enylamino)ethyl] 3-[benzyl(phenyl)sulfamoyl]-4-chlorobenzoate
CID 2395779
methyl 4-{[N-(4-chlorobenzyl)-N-(methylsulfonyl)glycyl]amino}benzoate
CID 2968437
[2-[3-(Dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 4-chlorobenzoate
CID 3589422
Tert-butyl 4-[(3-sulfamoylbenzoyl)amino]benzoate
CID 164627639

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(4-chloro-3-sulfamoylbenzoyl)amino]benzoate?
The IUPAC name of tert-butyl 4-[(4-chloro-3-sulfamoylbenzoyl)amino]benzoate (CID 162715155) is tert-butyl 4-[(4-chloro-3-sulfamoylbenzoyl)amino]benzoate.
What is the SMILES notation for tert-butyl 4-[(4-chloro-3-sulfamoylbenzoyl)amino]benzoate?
The canonical SMILES for tert-butyl 4-[(4-chloro-3-sulfamoylbenzoyl)amino]benzoate is CC(C)(C)OC(=O)c1ccc(NC(=O)c2ccc(Cl)c(S(N)(=O)=O)c2)cc1.
What is the InChIKey of tert-butyl 4-[(4-chloro-3-sulfamoylbenzoyl)amino]benzoate?
The InChIKey is JUOHVPUSQDMDBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2O5S/c1-18(2,3)26-17(23)11-4-7-13(8-5-11)21-16(22)12-6-9-14(19)15(10-12)27(20,24)25/h4-10H,1-3H3,(H,21,22)(H2,20,24,25).
What are the key properties of tert-butyl 4-[(4-chloro-3-sulfamoylbenzoyl)amino]benzoate?
tert-butyl 4-[(4-chloro-3-sulfamoylbenzoyl)amino]benzoate has a molecular weight of 410.88 g/mol, XLogP of 3.19, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(4-chloro-3-sulfamoylbenzoyl)amino]benzoate is sourced from PubChem (CID 162715155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).