2-[(2-chlorophenyl)sulfonylcarbamoylamino]-N-(3,4-dihydroxyphenyl)-N-methyl-3-phenylpropanamide

C23H22ClN3O6S — CID 123978616

IUPAC2-[(2-chlorophenyl)sulfonylcarbamoylamino]-N-(3,4-dihydroxyphenyl)-N-methyl-3-phenylpropanamide
SMILESCN(C(=O)C(Cc1ccccc1)NC(=O)NS(=O)(=O)c1ccccc1Cl)c1ccc(O)c(O)c1
InChIInChI=1S/C23H22ClN3O6S/c1-27(16-11-12-19(28)20(29)14-16)22(30)18(13-15-7-3-2-4-8-15)25-23(31)26-34(32,33)21-10-6-5-9-17(21)24/h2-12,14,18,28-29H,13H2,1H3,(H2,25,26,31)
InChIKeyHOTNKKVPQWBUKP-UHFFFAOYSA-N
MW503.96 g/mol
LogP3.01
Rot. Bonds7

About 2-[(2-chlorophenyl)sulfonylcarbamoylamino]-N-(3,4-dihydroxyphenyl)-N-methyl-3-phenylpropanamide

2-[(2-chlorophenyl)sulfonylcarbamoylamino]-N-(3,4-dihydroxyphenyl)-N-methyl-3-phenylpropanamide (PubChem CID 123978616) has the molecular formula C23H22ClN3O6S and a molecular weight of 503.96 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)sulfonylcarbamoylamino]-N-(3,4-dihydroxyphenyl)-N-methyl-3-phenylpropanamide.

Molecular Properties

Compound Name2-[(2-chlorophenyl)sulfonylcarbamoylamino]-N-(3,4-dihydroxyphenyl)-N-methyl-3-phenylpropanamide
PubChem CID123978616
Molecular FormulaC23H22ClN3O6S
Molecular Weight503.96 g/mol
Exact Mass503.09
IUPAC Name2-[(2-chlorophenyl)sulfonylcarbamoylamino]-N-(3,4-dihydroxyphenyl)-N-methyl-3-phenylpropanamide
SMILESCN(C(=O)C(Cc1ccccc1)NC(=O)NS(=O)(=O)c1ccccc1Cl)c1ccc(O)c(O)c1
InChIInChI=1S/C23H22ClN3O6S/c1-27(16-11-12-19(28)20(29)14-16)22(30)18(13-15-7-3-2-4-8-15)25-23(31)26-34(32,33)21-10-6-5-9-17(21)24/h2-12,14,18,28-29H,13H2,1H3,(H2,25,26,31)
InChIKeyHOTNKKVPQWBUKP-UHFFFAOYSA-N
XLogP3.01
TPSA136.04 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.96
LogP ≤ 53.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze 2-[(2-chlorophenyl)sulfonylcarbamoylamino]-N-(3,4-dihydroxyphenyl)-N-methyl-3-phenylpropanamide 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

(2S)-N-(4-methoxy-3-methylphenyl)-N-methyl-2-[(2-methylphenyl)sulfonylcarbamoylamino]-3-phenylpropanamide
CID 118038110
(2S)-N-(2,3-dihydro-1H-inden-5-yl)-N-methyl-2-[(2-methylphenyl)sulfonylcarbamoylamino]-3-phenylpropanamide
CID 118039001
N-methyl-2-[(2-methylphenyl)sulfonylcarbamoylamino]-3-phenyl-N-quinoxalin-6-ylpropanamide
CID 118038545
N-[4-(carbamoylamino)phenyl]-N-methyl-2-[(2-methylphenyl)sulfonylcarbamoylamino]-3-phenylpropanamide
CID 135264896
(2S)-2-[(2,6-dichlorophenyl)sulfonylcarbamoylamino]-N-(2,3-dihydro-1-benzofuran-5-yl)-N-methyl-3-phenylpropanamide
CID 122523363
N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[(2-fluorophenyl)sulfonylcarbamoylamino]-N-methyl-3-phenylpropanamide
CID 122510020
(2S)-N-(1,3-benzodioxol-5-yl)-2-[(2-methoxyphenyl)sulfonylcarbamoylamino]-N-methyl-3-phenylpropanamide
CID 118047697
N-(1,3-benzodioxol-5-yl)-2-[(3,5-dichlorophenyl)sulfonylcarbamoylamino]-N-methyl-3-phenylpropanamide
CID 122510005
methyl 2-[[(2S)-1-[1,3-benzodioxol-5-yl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamoylsulfamoyl]benzoate
CID 118037964
2-(benzenesulfonylcarbamoylamino)-N-(1,3-benzodioxol-5-yl)-N-methyl-3-phenylpropanamide
CID 122510040
N-(4-methoxyphenyl)-2-[[(4-methoxyphenyl)-methylsulfamoyl]carbamoylamino]-N-methyl-3-phenylpropanamide
CID 134378241
(2S)-N-(1,3-benzodioxol-5-yl)-2-(tert-butylsulfonylcarbamoylamino)-N-methyl-3-phenylpropanamide
CID 118047726

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorophenyl)sulfonylcarbamoylamino]-N-(3,4-dihydroxyphenyl)-N-methyl-3-phenylpropanamide?
The IUPAC name of 2-[(2-chlorophenyl)sulfonylcarbamoylamino]-N-(3,4-dihydroxyphenyl)-N-methyl-3-phenylpropanamide (CID 123978616) is 2-[(2-chlorophenyl)sulfonylcarbamoylamino]-N-(3,4-dihydroxyphenyl)-N-methyl-3-phenylpropanamide.
What is the SMILES notation for 2-[(2-chlorophenyl)sulfonylcarbamoylamino]-N-(3,4-dihydroxyphenyl)-N-methyl-3-phenylpropanamide?
The canonical SMILES for 2-[(2-chlorophenyl)sulfonylcarbamoylamino]-N-(3,4-dihydroxyphenyl)-N-methyl-3-phenylpropanamide is CN(C(=O)C(Cc1ccccc1)NC(=O)NS(=O)(=O)c1ccccc1Cl)c1ccc(O)c(O)c1.
What is the InChIKey of 2-[(2-chlorophenyl)sulfonylcarbamoylamino]-N-(3,4-dihydroxyphenyl)-N-methyl-3-phenylpropanamide?
The InChIKey is HOTNKKVPQWBUKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN3O6S/c1-27(16-11-12-19(28)20(29)14-16)22(30)18(13-15-7-3-2-4-8-15)25-23(31)26-34(32,33)21-10-6-5-9-17(21)24/h2-12,14,18,28-29H,13H2,1H3,(H2,25,26,31).
What are the key properties of 2-[(2-chlorophenyl)sulfonylcarbamoylamino]-N-(3,4-dihydroxyphenyl)-N-methyl-3-phenylpropanamide?
2-[(2-chlorophenyl)sulfonylcarbamoylamino]-N-(3,4-dihydroxyphenyl)-N-methyl-3-phenylpropanamide has a molecular weight of 503.96 g/mol, XLogP of 3.01, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chlorophenyl)sulfonylcarbamoylamino]-N-(3,4-dihydroxyphenyl)-N-methyl-3-phenylpropanamide is sourced from PubChem (CID 123978616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).