N-butyl-2-[(2-chlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]amino]propanamide

C26H37ClN4O4S — CID 132735363

IUPACN-butyl-2-[(2-chlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]amino]propanamide
SMILESCCCCNC(=O)C(C)N(Cc1ccccc1Cl)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C
InChIInChI=1S/C26H37ClN4O4S/c1-7-8-15-28-26(33)21(4)30(17-22-11-9-10-12-23(22)27)25(32)18-31(36(34,35)29(5)6)24-16-19(2)13-14-20(24)3/h9-14,16,21H,7-8,15,17-18H2,1-6H3,(H,28,33)
InChIKeyLGQUDFWVOVHPDC-UHFFFAOYSA-N
MW537.13 g/mol
LogP3.90
Rot. Bonds12

About N-butyl-2-[(2-chlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]amino]propanamide

N-butyl-2-[(2-chlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]amino]propanamide (PubChem CID 132735363) has the molecular formula C26H37ClN4O4S and a molecular weight of 537.13 g/mol. Its IUPAC name is N-butyl-2-[(2-chlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]amino]propanamide.

Molecular Properties

Compound NameN-butyl-2-[(2-chlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]amino]propanamide
PubChem CID132735363
Molecular FormulaC26H37ClN4O4S
Molecular Weight537.13 g/mol
Exact Mass536.22
IUPAC NameN-butyl-2-[(2-chlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]amino]propanamide
SMILESCCCCNC(=O)C(C)N(Cc1ccccc1Cl)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C
InChIInChI=1S/C26H37ClN4O4S/c1-7-8-15-28-26(33)21(4)30(17-22-11-9-10-12-23(22)27)25(32)18-31(36(34,35)29(5)6)24-16-19(2)13-14-20(24)3/h9-14,16,21H,7-8,15,17-18H2,1-6H3,(H,28,33)
InChIKeyLGQUDFWVOVHPDC-UHFFFAOYSA-N
XLogP3.90
TPSA90.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.13
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-butyl-2-[(2-chlorophenyl)methyl-[2-(2,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]propanamide
CID 132727838
(2R)-N-tert-butyl-2-[(2-chlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]amino]propanamide
CID 125090231
(2R)-2-[(2,6-dichlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]amino]-N-propylpropanamide
CID 100514453
2-[(2-chlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]amino]-N-ethylbutanamide
CID 132683437
N-butyl-2-[(2,4-dichlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]amino]butanamide
CID 132747106
(2S)-N-[(2S)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]amino]butanamide
CID 125084854
2-[(2,4-dichlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]amino]-N-propan-2-ylpropanamide
CID 132689276
2-[benzyl-[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]amino]-N-butylbutanamide
CID 132730045
(2S)-2-[[2-[N-(benzenesulfonyl)-2,5-dimethylanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 100670513
(2S)-N-[(2S)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[2-(2,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]propanamide
CID 125098694
2-[[2-[N-(benzenesulfonyl)-2,5-dimethylanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-butylpropanamide
CID 133151493
(2R)-2-[[2-[N-(benzenesulfonyl)-2,5-dimethylanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide
CID 100551234

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[(2-chlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]amino]propanamide?
The IUPAC name of N-butyl-2-[(2-chlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]amino]propanamide (CID 132735363) is N-butyl-2-[(2-chlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]amino]propanamide.
What is the SMILES notation for N-butyl-2-[(2-chlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]amino]propanamide?
The canonical SMILES for N-butyl-2-[(2-chlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]amino]propanamide is CCCCNC(=O)C(C)N(Cc1ccccc1Cl)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C.
What is the InChIKey of N-butyl-2-[(2-chlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]amino]propanamide?
The InChIKey is LGQUDFWVOVHPDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37ClN4O4S/c1-7-8-15-28-26(33)21(4)30(17-22-11-9-10-12-23(22)27)25(32)18-31(36(34,35)29(5)6)24-16-19(2)13-14-20(24)3/h9-14,16,21H,7-8,15,17-18H2,1-6H3,(H,28,33).
What are the key properties of N-butyl-2-[(2-chlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]amino]propanamide?
N-butyl-2-[(2-chlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]amino]propanamide has a molecular weight of 537.13 g/mol, XLogP of 3.90, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-[(2-chlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]amino]propanamide is sourced from PubChem (CID 132735363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).