N-(3-acetamidopropyl)-4-[(2,3-dichlorophenyl)methyl-methylsulfonylamino]benzamide

C20H23Cl2N3O4S — CID 69183544

IUPACN-(3-acetamidopropyl)-4-[(2,3-dichlorophenyl)methyl-methylsulfonylamino]benzamide
SMILESCC(=O)NCCCNC(=O)c1ccc(N(Cc2cccc(Cl)c2Cl)S(C)(=O)=O)cc1
InChIInChI=1S/C20H23Cl2N3O4S/c1-14(26)23-11-4-12-24-20(27)15-7-9-17(10-8-15)25(30(2,28)29)13-16-5-3-6-18(21)19(16)22/h3,5-10H,4,11-13H2,1-2H3,(H,23,26)(H,24,27)
InChIKeyYMIONWHRWPFAEQ-UHFFFAOYSA-N
MW472.39 g/mol
LogP3.22
Rot. Bonds9

About N-(3-acetamidopropyl)-4-[(2,3-dichlorophenyl)methyl-methylsulfonylamino]benzamide

N-(3-acetamidopropyl)-4-[(2,3-dichlorophenyl)methyl-methylsulfonylamino]benzamide (PubChem CID 69183544) has the molecular formula C20H23Cl2N3O4S and a molecular weight of 472.39 g/mol. Its IUPAC name is N-(3-acetamidopropyl)-4-[(2,3-dichlorophenyl)methyl-methylsulfonylamino]benzamide.

Molecular Properties

Compound NameN-(3-acetamidopropyl)-4-[(2,3-dichlorophenyl)methyl-methylsulfonylamino]benzamide
PubChem CID69183544
Molecular FormulaC20H23Cl2N3O4S
Molecular Weight472.39 g/mol
Exact Mass471.08
IUPAC NameN-(3-acetamidopropyl)-4-[(2,3-dichlorophenyl)methyl-methylsulfonylamino]benzamide
SMILESCC(=O)NCCCNC(=O)c1ccc(N(Cc2cccc(Cl)c2Cl)S(C)(=O)=O)cc1
InChIInChI=1S/C20H23Cl2N3O4S/c1-14(26)23-11-4-12-24-20(27)15-7-9-17(10-8-15)25(30(2,28)29)13-16-5-3-6-18(21)19(16)22/h3,5-10H,4,11-13H2,1-2H3,(H,23,26)(H,24,27)
InChIKeyYMIONWHRWPFAEQ-UHFFFAOYSA-N
XLogP3.22
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.39
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(1H-benzimidazol-2-yl)propyl]-4-[(2,3-dichlorophenyl)methyl-methylsulfonylamino]benzamide
CID 69192060
4-[(2,3-dichlorophenyl)methyl-methylsulfonylamino]-N-[(1S)-1-phenylethyl]benzamide
CID 69492654
4-[2-amino-1-[4-[(2,3-dichlorophenyl)methyl-methylsulfonylamino]phenyl]-2-oxoethyl]-N-methylbenzamide
CID 69184260
N-[(2,3-dichlorophenyl)methyl]-N-[4-(hydroxymethyl)phenyl]methanesulfonamide
CID 16660952
1-[2-[4-(3-acetamidopropylcarbamoyl)-N-sulfinatoanilino]ethyl]-2,3-dichlorobenzene
CID 69183545
4-[(2-chlorophenyl)methyl-methylsulfonylamino]-N-[(2R)-3-methylbutan-2-yl]benzamide
CID 100564011
4-[benzyl(methylsulfonyl)amino]-N-[(2-chlorophenyl)methyl]benzamide
CID 1295557
4-[(2-chlorophenyl)methyl-methylsulfonylamino]-N-(2,4-dimethylpentan-3-yl)benzamide
CID 1311662
N-[(2-chlorophenyl)methyl]-4-[(4-chlorophenyl)methyl-methylsulfonylamino]benzamide
CID 1210619
N-[4-[(2,3-dichlorophenyl)methyl-methylsulfonylamino]phenyl]pyrrolidine-1-carboxamide
CID 16662027
N-[(2R)-butan-2-yl]-4-[(2-chlorophenyl)methyl-methylsulfonylamino]benzamide
CID 1312128
N-[(1-acetylpyrrolidin-2-yl)methyl]-4-[(2-chlorophenyl)methyl-methylsulfonylamino]benzamide
CID 69183001

Frequently Asked Questions

What is the IUPAC name of N-(3-acetamidopropyl)-4-[(2,3-dichlorophenyl)methyl-methylsulfonylamino]benzamide?
The IUPAC name of N-(3-acetamidopropyl)-4-[(2,3-dichlorophenyl)methyl-methylsulfonylamino]benzamide (CID 69183544) is N-(3-acetamidopropyl)-4-[(2,3-dichlorophenyl)methyl-methylsulfonylamino]benzamide.
What is the SMILES notation for N-(3-acetamidopropyl)-4-[(2,3-dichlorophenyl)methyl-methylsulfonylamino]benzamide?
The canonical SMILES for N-(3-acetamidopropyl)-4-[(2,3-dichlorophenyl)methyl-methylsulfonylamino]benzamide is CC(=O)NCCCNC(=O)c1ccc(N(Cc2cccc(Cl)c2Cl)S(C)(=O)=O)cc1.
What is the InChIKey of N-(3-acetamidopropyl)-4-[(2,3-dichlorophenyl)methyl-methylsulfonylamino]benzamide?
The InChIKey is YMIONWHRWPFAEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23Cl2N3O4S/c1-14(26)23-11-4-12-24-20(27)15-7-9-17(10-8-15)25(30(2,28)29)13-16-5-3-6-18(21)19(16)22/h3,5-10H,4,11-13H2,1-2H3,(H,23,26)(H,24,27).
What are the key properties of N-(3-acetamidopropyl)-4-[(2,3-dichlorophenyl)methyl-methylsulfonylamino]benzamide?
N-(3-acetamidopropyl)-4-[(2,3-dichlorophenyl)methyl-methylsulfonylamino]benzamide has a molecular weight of 472.39 g/mol, XLogP of 3.22, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-acetamidopropyl)-4-[(2,3-dichlorophenyl)methyl-methylsulfonylamino]benzamide is sourced from PubChem (CID 69183544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).