ethyl 4-[[2-chloro-5-(dimethylsulfamoyl)benzoyl]amino]-2-ethyl-1H-1,5-benzodiazepine-3-carboxylate

C23H25ClN4O5S — CID 2078678

IUPACethyl 4-[[2-chloro-5-(dimethylsulfamoyl)benzoyl]amino]-2-ethyl-1H-1,5-benzodiazepine-3-carboxylate
SMILESCCOC(=O)C1=C(CC)Nc2ccccc2N=C1NC(=O)c1cc(S(=O)(=O)N(C)C)ccc1Cl
InChIInChI=1S/C23H25ClN4O5S/c1-5-17-20(23(30)33-6-2)21(26-19-10-8-7-9-18(19)25-17)27-22(29)15-13-14(11-12-16(15)24)34(31,32)28(3)4/h7-13,25H,5-6H2,1-4H3,(H,26,27,29)
InChIKeyPZVHTJNQZSPRLS-UHFFFAOYSA-N
MW505.00 g/mol
LogP3.70
Rot. Bonds6

About ethyl 4-[[2-chloro-5-(dimethylsulfamoyl)benzoyl]amino]-2-ethyl-1H-1,5-benzodiazepine-3-carboxylate

ethyl 4-[[2-chloro-5-(dimethylsulfamoyl)benzoyl]amino]-2-ethyl-1H-1,5-benzodiazepine-3-carboxylate (PubChem CID 2078678) has the molecular formula C23H25ClN4O5S and a molecular weight of 505.00 g/mol. Its IUPAC name is ethyl 4-[[2-chloro-5-(dimethylsulfamoyl)benzoyl]amino]-2-ethyl-1H-1,5-benzodiazepine-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[2-chloro-5-(dimethylsulfamoyl)benzoyl]amino]-2-ethyl-1H-1,5-benzodiazepine-3-carboxylate
PubChem CID2078678
Molecular FormulaC23H25ClN4O5S
Molecular Weight505.00 g/mol
Exact Mass504.12
IUPAC Nameethyl 4-[[2-chloro-5-(dimethylsulfamoyl)benzoyl]amino]-2-ethyl-1H-1,5-benzodiazepine-3-carboxylate
SMILESCCOC(=O)C1=C(CC)Nc2ccccc2N=C1NC(=O)c1cc(S(=O)(=O)N(C)C)ccc1Cl
InChIInChI=1S/C23H25ClN4O5S/c1-5-17-20(23(30)33-6-2)21(26-19-10-8-7-9-18(19)25-17)27-22(29)15-13-14(11-12-16(15)24)34(31,32)28(3)4/h7-13,25H,5-6H2,1-4H3,(H,26,27,29)
InChIKeyPZVHTJNQZSPRLS-UHFFFAOYSA-N
XLogP3.70
TPSA117.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.00
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze ethyl 4-[[2-chloro-5-(dimethylsulfamoyl)benzoyl]amino]-2-ethyl-1H-1,5-benzodiazepine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 4-[(2-fluorobenzoyl)amino]-2-methyl-1H-1,5-benzodiazepine-3-carboxylate
CID 52532677
2-chloro-N-(2-chlorophenyl)-5-(dimethylsulfamoyl)benzamide
CID 1310418
2-chloro-5-(dimethylsulfamoyl)-N-(2-iodophenyl)benzamide
CID 3413626
N-(2-acetylphenyl)-2-chloro-5-(dimethylsulfamoyl)benzamide
CID 4800969
2-chloro-5-(dimethylsulfamoyl)-N-(5-ethylsulfonyl-2-hydroxyphenyl)benzamide
CID 55362920
2-chloro-N-[4-[2-(dimethylamino)-2-oxoethoxy]phenyl]-5-(dimethylsulfamoyl)benzamide
CID 30860063
N-(3-chloro-2,6-diethylphenyl)-5-(dimethylsulfamoyl)-2-methylbenzamide
CID 8920403
2-chloro-N-(3-chloro-4-methylphenyl)-5-(dimethylsulfamoyl)benzamide
CID 2665830
2-chloro-5-(dimethylsulfamoyl)-N-(2-hydroxynaphthalen-1-yl)benzamide
CID 8797229
ethyl 2-methyl-4-[[(2R)-2-phenylbutanoyl]amino]-1H-1,5-benzodiazepine-3-carboxylate
CID 7765707
[2-(2-ethoxyanilino)-2-oxoethyl] 2-chloro-5-(dimethylsulfamoyl)benzoate
CID 2523972
2-(4-ethoxyphenoxy)ethyl 2-chloro-5-(dimethylsulfamoyl)benzoate
CID 2648928

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-chloro-5-(dimethylsulfamoyl)benzoyl]amino]-2-ethyl-1H-1,5-benzodiazepine-3-carboxylate?
The IUPAC name of ethyl 4-[[2-chloro-5-(dimethylsulfamoyl)benzoyl]amino]-2-ethyl-1H-1,5-benzodiazepine-3-carboxylate (CID 2078678) is ethyl 4-[[2-chloro-5-(dimethylsulfamoyl)benzoyl]amino]-2-ethyl-1H-1,5-benzodiazepine-3-carboxylate.
What is the SMILES notation for ethyl 4-[[2-chloro-5-(dimethylsulfamoyl)benzoyl]amino]-2-ethyl-1H-1,5-benzodiazepine-3-carboxylate?
The canonical SMILES for ethyl 4-[[2-chloro-5-(dimethylsulfamoyl)benzoyl]amino]-2-ethyl-1H-1,5-benzodiazepine-3-carboxylate is CCOC(=O)C1=C(CC)Nc2ccccc2N=C1NC(=O)c1cc(S(=O)(=O)N(C)C)ccc1Cl.
What is the InChIKey of ethyl 4-[[2-chloro-5-(dimethylsulfamoyl)benzoyl]amino]-2-ethyl-1H-1,5-benzodiazepine-3-carboxylate?
The InChIKey is PZVHTJNQZSPRLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN4O5S/c1-5-17-20(23(30)33-6-2)21(26-19-10-8-7-9-18(19)25-17)27-22(29)15-13-14(11-12-16(15)24)34(31,32)28(3)4/h7-13,25H,5-6H2,1-4H3,(H,26,27,29).
What are the key properties of ethyl 4-[[2-chloro-5-(dimethylsulfamoyl)benzoyl]amino]-2-ethyl-1H-1,5-benzodiazepine-3-carboxylate?
ethyl 4-[[2-chloro-5-(dimethylsulfamoyl)benzoyl]amino]-2-ethyl-1H-1,5-benzodiazepine-3-carboxylate has a molecular weight of 505.00 g/mol, XLogP of 3.70, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-chloro-5-(dimethylsulfamoyl)benzoyl]amino]-2-ethyl-1H-1,5-benzodiazepine-3-carboxylate is sourced from PubChem (CID 2078678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).