butyl 4-[[3-chloro-4-(methanesulfonamido)benzoyl]amino]benzoate

C19H21ClN2O5S — CID 92686022

IUPACbutyl 4-[[3-chloro-4-(methanesulfonamido)benzoyl]amino]benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)c2ccc(NS(C)(=O)=O)c(Cl)c2)cc1
InChIInChI=1S/C19H21ClN2O5S/c1-3-4-11-27-19(24)13-5-8-15(9-6-13)21-18(23)14-7-10-17(16(20)12-14)22-28(2,25)26/h5-10,12,22H,3-4,11H2,1-2H3,(H,21,23)
InChIKeyWZXCXJJKUXSDDL-UHFFFAOYSA-N
MW424.91 g/mol
LogP3.92
Rot. Bonds8

About butyl 4-[[3-chloro-4-(methanesulfonamido)benzoyl]amino]benzoate

butyl 4-[[3-chloro-4-(methanesulfonamido)benzoyl]amino]benzoate (PubChem CID 92686022) has the molecular formula C19H21ClN2O5S and a molecular weight of 424.91 g/mol. Its IUPAC name is butyl 4-[[3-chloro-4-(methanesulfonamido)benzoyl]amino]benzoate.

Molecular Properties

Compound Namebutyl 4-[[3-chloro-4-(methanesulfonamido)benzoyl]amino]benzoate
PubChem CID92686022
Molecular FormulaC19H21ClN2O5S
Molecular Weight424.91 g/mol
Exact Mass424.09
IUPAC Namebutyl 4-[[3-chloro-4-(methanesulfonamido)benzoyl]amino]benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)c2ccc(NS(C)(=O)=O)c(Cl)c2)cc1
InChIInChI=1S/C19H21ClN2O5S/c1-3-4-11-27-19(24)13-5-8-15(9-6-13)21-18(23)14-7-10-17(16(20)12-14)22-28(2,25)26/h5-10,12,22H,3-4,11H2,1-2H3,(H,21,23)
InChIKeyWZXCXJJKUXSDDL-UHFFFAOYSA-N
XLogP3.92
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.91
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

butyl 4-[(3-chloro-4-methoxybenzoyl)amino]benzoate
CID 44871422
3-chloro-4-(methanesulfonamido)-N-phenylbenzamide
CID 38014443
3-chloro-4-(methanesulfonamido)-N-(2,4,5-trichlorophenyl)benzamide
CID 28636075
ethyl 4-[(4-butoxy-3,5-dichlorobenzoyl)amino]benzoate
CID 18848348
butyl 4-[(2,3,6-trichlorobenzoyl)amino]benzoate
CID 19171011
butyl 4-[(3,4-diethoxybenzoyl)amino]benzoate
CID 100534622
3-chloro-N-(3-chloro-4-fluorophenyl)-4-(methanesulfonamido)benzamide
CID 46778692
butyl 4-[(2-chloro-5-iodobenzoyl)amino]benzoate
CID 2298823
butyl 4-[(4-iodobenzoyl)amino]benzoate
CID 2164958
N-(3-acetamidophenyl)-3-chloro-4-(methanesulfonamido)benzamide
CID 92683312
butyl 4-[(4-methyl-3-nitrobenzoyl)amino]benzoate
CID 3284136
butyl 4-[[4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxybenzoyl]amino]benzoate
CID 24590767

Frequently Asked Questions

What is the IUPAC name of butyl 4-[[3-chloro-4-(methanesulfonamido)benzoyl]amino]benzoate?
The IUPAC name of butyl 4-[[3-chloro-4-(methanesulfonamido)benzoyl]amino]benzoate (CID 92686022) is butyl 4-[[3-chloro-4-(methanesulfonamido)benzoyl]amino]benzoate.
What is the SMILES notation for butyl 4-[[3-chloro-4-(methanesulfonamido)benzoyl]amino]benzoate?
The canonical SMILES for butyl 4-[[3-chloro-4-(methanesulfonamido)benzoyl]amino]benzoate is CCCCOC(=O)c1ccc(NC(=O)c2ccc(NS(C)(=O)=O)c(Cl)c2)cc1.
What is the InChIKey of butyl 4-[[3-chloro-4-(methanesulfonamido)benzoyl]amino]benzoate?
The InChIKey is WZXCXJJKUXSDDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN2O5S/c1-3-4-11-27-19(24)13-5-8-15(9-6-13)21-18(23)14-7-10-17(16(20)12-14)22-28(2,25)26/h5-10,12,22H,3-4,11H2,1-2H3,(H,21,23).
What are the key properties of butyl 4-[[3-chloro-4-(methanesulfonamido)benzoyl]amino]benzoate?
butyl 4-[[3-chloro-4-(methanesulfonamido)benzoyl]amino]benzoate has a molecular weight of 424.91 g/mol, XLogP of 3.92, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[[3-chloro-4-(methanesulfonamido)benzoyl]amino]benzoate is sourced from PubChem (CID 92686022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).