N-butyl-2-[(4-chlorophenyl)methyl-[2-(2,3-dichloro-N-methylsulfonylanilino)acetyl]amino]butanamide

C24H30Cl3N3O4S — CID 132741329

IUPACN-butyl-2-[(4-chlorophenyl)methyl-[2-(2,3-dichloro-N-methylsulfonylanilino)acetyl]amino]butanamide
SMILESCCCCNC(=O)C(CC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cccc(Cl)c1Cl)S(C)(=O)=O
InChIInChI=1S/C24H30Cl3N3O4S/c1-4-6-14-28-24(32)20(5-2)29(15-17-10-12-18(25)13-11-17)22(31)16-30(35(3,33)34)21-9-7-8-19(26)23(21)27/h7-13,20H,4-6,14-16H2,1-3H3,(H,28,32)
InChIKeyPRYNQNJYORWGCZ-UHFFFAOYSA-N
MW562.95 g/mol
LogP5.14
Rot. Bonds12

About N-butyl-2-[(4-chlorophenyl)methyl-[2-(2,3-dichloro-N-methylsulfonylanilino)acetyl]amino]butanamide

N-butyl-2-[(4-chlorophenyl)methyl-[2-(2,3-dichloro-N-methylsulfonylanilino)acetyl]amino]butanamide (PubChem CID 132741329) has the molecular formula C24H30Cl3N3O4S and a molecular weight of 562.95 g/mol. Its IUPAC name is N-butyl-2-[(4-chlorophenyl)methyl-[2-(2,3-dichloro-N-methylsulfonylanilino)acetyl]amino]butanamide.

Molecular Properties

Compound NameN-butyl-2-[(4-chlorophenyl)methyl-[2-(2,3-dichloro-N-methylsulfonylanilino)acetyl]amino]butanamide
PubChem CID132741329
Molecular FormulaC24H30Cl3N3O4S
Molecular Weight562.95 g/mol
Exact Mass561.10
IUPAC NameN-butyl-2-[(4-chlorophenyl)methyl-[2-(2,3-dichloro-N-methylsulfonylanilino)acetyl]amino]butanamide
SMILESCCCCNC(=O)C(CC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cccc(Cl)c1Cl)S(C)(=O)=O
InChIInChI=1S/C24H30Cl3N3O4S/c1-4-6-14-28-24(32)20(5-2)29(15-17-10-12-18(25)13-11-17)22(31)16-30(35(3,33)34)21-9-7-8-19(26)23(21)27/h7-13,20H,4-6,14-16H2,1-3H3,(H,28,32)
InChIKeyPRYNQNJYORWGCZ-UHFFFAOYSA-N
XLogP5.14
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.95
LogP ≤ 55.14
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

2-[(4-chlorophenyl)methyl-[2-(2,3-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-propylbutanamide
CID 132687662
(2S)-2-[[2-(2,3-dichloro-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-propylbutanamide
CID 100559859
(2R)-2-[[2-(2,3-dichloro-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-propylbutanamide
CID 100559853
N-butyl-2-[(4-chlorophenyl)methyl-[2-(2,5-dichloro-N-methylsulfonylanilino)acetyl]amino]butanamide
CID 132741331
2-[benzyl-[2-(2,3-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-ethylbutanamide
CID 132679996
(2R)-2-[[2-(2,3-dichloro-N-methylsulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propylbutanamide
CID 100592741
N-butyl-2-[(2-chlorophenyl)methyl-[2-(2,4-dichloro-N-methylsulfonylanilino)acetyl]amino]butanamide
CID 132741322
N-butyl-2-[[2-(4-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]butanamide
CID 132744896
(2R)-N-butyl-2-[[2-(2,3-dichloro-N-methylsulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide
CID 100692562
2-[(4-chlorophenyl)methyl-[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-propylbutanamide
CID 132681202
N-butyl-2-[(4-chlorophenyl)methyl-[2-(2,3-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide
CID 132754770
2-[benzyl-[2-(2-bromo-N-methylsulfonylanilino)acetyl]amino]-N-butylbutanamide
CID 132735783

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[(4-chlorophenyl)methyl-[2-(2,3-dichloro-N-methylsulfonylanilino)acetyl]amino]butanamide?
The IUPAC name of N-butyl-2-[(4-chlorophenyl)methyl-[2-(2,3-dichloro-N-methylsulfonylanilino)acetyl]amino]butanamide (CID 132741329) is N-butyl-2-[(4-chlorophenyl)methyl-[2-(2,3-dichloro-N-methylsulfonylanilino)acetyl]amino]butanamide.
What is the SMILES notation for N-butyl-2-[(4-chlorophenyl)methyl-[2-(2,3-dichloro-N-methylsulfonylanilino)acetyl]amino]butanamide?
The canonical SMILES for N-butyl-2-[(4-chlorophenyl)methyl-[2-(2,3-dichloro-N-methylsulfonylanilino)acetyl]amino]butanamide is CCCCNC(=O)C(CC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1cccc(Cl)c1Cl)S(C)(=O)=O.
What is the InChIKey of N-butyl-2-[(4-chlorophenyl)methyl-[2-(2,3-dichloro-N-methylsulfonylanilino)acetyl]amino]butanamide?
The InChIKey is PRYNQNJYORWGCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30Cl3N3O4S/c1-4-6-14-28-24(32)20(5-2)29(15-17-10-12-18(25)13-11-17)22(31)16-30(35(3,33)34)21-9-7-8-19(26)23(21)27/h7-13,20H,4-6,14-16H2,1-3H3,(H,28,32).
What are the key properties of N-butyl-2-[(4-chlorophenyl)methyl-[2-(2,3-dichloro-N-methylsulfonylanilino)acetyl]amino]butanamide?
N-butyl-2-[(4-chlorophenyl)methyl-[2-(2,3-dichloro-N-methylsulfonylanilino)acetyl]amino]butanamide has a molecular weight of 562.95 g/mol, XLogP of 5.14, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-[(4-chlorophenyl)methyl-[2-(2,3-dichloro-N-methylsulfonylanilino)acetyl]amino]butanamide is sourced from PubChem (CID 132741329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).