N-butyl-2-[[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]propanamide

C24H30Cl3N3O5S — CID 132745273

IUPACN-butyl-2-[[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]propanamide
SMILESCCCCNC(=O)C(C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O
InChIInChI=1S/C24H30Cl3N3O5S/c1-5-6-11-28-24(32)16(2)29(14-17-7-8-18(25)12-20(17)26)23(31)15-30(36(4,33)34)19-9-10-22(35-3)21(27)13-19/h7-10,12-13,16H,5-6,11,14-15H2,1-4H3,(H,28,32)
InChIKeyLCRGCQJJDKMHHP-UHFFFAOYSA-N
MW578.95 g/mol
LogP4.76
Rot. Bonds12

About N-butyl-2-[[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]propanamide

N-butyl-2-[[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]propanamide (PubChem CID 132745273) has the molecular formula C24H30Cl3N3O5S and a molecular weight of 578.95 g/mol. Its IUPAC name is N-butyl-2-[[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]propanamide.

Molecular Properties

Compound NameN-butyl-2-[[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]propanamide
PubChem CID132745273
Molecular FormulaC24H30Cl3N3O5S
Molecular Weight578.95 g/mol
Exact Mass577.10
IUPAC NameN-butyl-2-[[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]propanamide
SMILESCCCCNC(=O)C(C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O
InChIInChI=1S/C24H30Cl3N3O5S/c1-5-6-11-28-24(32)16(2)29(14-17-7-8-18(25)12-20(17)26)23(31)15-30(36(4,33)34)19-9-10-22(35-3)21(27)13-19/h7-10,12-13,16H,5-6,11,14-15H2,1-4H3,(H,28,32)
InChIKeyLCRGCQJJDKMHHP-UHFFFAOYSA-N
XLogP4.76
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.95
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(2,4-dichlorophenyl)methyl-[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-N-propylpropanamide
CID 132689838
N-butyl-2-[[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide
CID 133151593
(2R)-2-[[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 125048005
4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(2,4-dichlorophenyl)methyl]-N-[(2S)-1-oxo-1-(propylamino)propan-2-yl]butanamide
CID 100500899
(2S)-N-butyl-2-[[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide
CID 100684006
N-butyl-2-[(2,4-dichlorophenyl)methyl-[2-(3-methoxy-N-methylsulfonylanilino)acetyl]amino]propanamide
CID 132737173
(2R)-N-tert-butyl-2-[[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]propanamide
CID 125049556
N-butyl-2-[(2,4-dichlorophenyl)methyl-[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]amino]propanamide
CID 132740635
2-[[2-(4-bromo-N-methylsulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-butylpropanamide
CID 132748781
2-[[2-(4-bromo-3-methyl-N-methylsulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-butylpropanamide
CID 132751841
2-[(2,4-dichlorophenyl)methyl-[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-N-methylpropanamide
CID 132684956
(2S)-2-[(2,4-dichlorophenyl)methyl-[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]amino]-N-propylpropanamide
CID 100500779

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]propanamide?
The IUPAC name of N-butyl-2-[[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]propanamide (CID 132745273) is N-butyl-2-[[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]propanamide.
What is the SMILES notation for N-butyl-2-[[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]propanamide?
The canonical SMILES for N-butyl-2-[[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]propanamide is CCCCNC(=O)C(C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O.
What is the InChIKey of N-butyl-2-[[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]propanamide?
The InChIKey is LCRGCQJJDKMHHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30Cl3N3O5S/c1-5-6-11-28-24(32)16(2)29(14-17-7-8-18(25)12-20(17)26)23(31)15-30(36(4,33)34)19-9-10-22(35-3)21(27)13-19/h7-10,12-13,16H,5-6,11,14-15H2,1-4H3,(H,28,32).
What are the key properties of N-butyl-2-[[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]propanamide?
N-butyl-2-[[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]propanamide has a molecular weight of 578.95 g/mol, XLogP of 4.76, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-[[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]propanamide is sourced from PubChem (CID 132745273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).