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

C24H31Cl2N3O4S — CID 133151319

IUPACN-butyl-2-[[2-(3-chloro-4-methyl-N-methylsulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]propanamide
SMILESCCCCNC(=O)C(C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc(C)c(Cl)c1)S(C)(=O)=O
InChIInChI=1S/C24H31Cl2N3O4S/c1-5-6-12-27-24(31)18(3)28(15-19-8-7-9-20(25)13-19)23(30)16-29(34(4,32)33)21-11-10-17(2)22(26)14-21/h7-11,13-14,18H,5-6,12,15-16H2,1-4H3,(H,27,31)
InChIKeyLJRWFTYMJGGQIL-UHFFFAOYSA-N
MW528.50 g/mol
LogP4.40
Rot. Bonds11

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

N-butyl-2-[[2-(3-chloro-4-methyl-N-methylsulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]propanamide (PubChem CID 133151319) has the molecular formula C24H31Cl2N3O4S and a molecular weight of 528.50 g/mol. Its IUPAC name is N-butyl-2-[[2-(3-chloro-4-methyl-N-methylsulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]propanamide.

Molecular Properties

Compound NameN-butyl-2-[[2-(3-chloro-4-methyl-N-methylsulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]propanamide
PubChem CID133151319
Molecular FormulaC24H31Cl2N3O4S
Molecular Weight528.50 g/mol
Exact Mass527.14
IUPAC NameN-butyl-2-[[2-(3-chloro-4-methyl-N-methylsulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]propanamide
SMILESCCCCNC(=O)C(C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc(C)c(Cl)c1)S(C)(=O)=O
InChIInChI=1S/C24H31Cl2N3O4S/c1-5-6-12-27-24(31)18(3)28(15-19-8-7-9-20(25)13-19)23(30)16-29(34(4,32)33)21-11-10-17(2)22(26)14-21/h7-11,13-14,18H,5-6,12,15-16H2,1-4H3,(H,27,31)
InChIKeyLJRWFTYMJGGQIL-UHFFFAOYSA-N
XLogP4.40
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.50
LogP ≤ 54.40
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

(2S)-N-butyl-2-[(3-chlorophenyl)methyl-[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]amino]propanamide
CID 100555339
N-butyl-2-[(3-chlorophenyl)methyl-[2-(3,5-dichloro-N-methylsulfonylanilino)acetyl]amino]propanamide
CID 133151311
N-butyl-2-[[2-(3-chloro-4-methyl-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]propanamide
CID 132727818
N-butyl-2-[(3-chlorophenyl)methyl-[2-(3-fluoro-N-methylsulfonylanilino)acetyl]amino]propanamide
CID 133151362
N-butyl-2-[[2-(5-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]propanamide
CID 133151317
2-[[2-(3-chloro-N-methylsulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-N-propylpropanamide
CID 132619431
2-[(3-bromophenyl)methyl-[2-(3-chloro-4-methyl-N-methylsulfonylanilino)acetyl]amino]-N-propylpropanamide
CID 132628413
(2R)-N-butyl-2-[(3-chlorophenyl)methyl-[2-(3-methoxy-N-methylsulfonylanilino)acetyl]amino]propanamide
CID 100553441
N-butyl-2-[[2-(2-chloro-N-methylsulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]propanamide
CID 133150846
N-[1-(butylamino)-1-oxopropan-2-yl]-N-[(3-chlorophenyl)methyl]-4-(3,4-dimethyl-N-methylsulfonylanilino)butanamide
CID 133151398
N-butyl-2-[[2-(3-chloro-4-methyl-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]butanamide
CID 132731684
(2S)-2-[(3-bromophenyl)methyl-[2-(3-chloro-4-fluoro-N-methylsulfonylanilino)acetyl]amino]-N-butylpropanamide
CID 100569257

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[[2-(3-chloro-4-methyl-N-methylsulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]propanamide?
The IUPAC name of N-butyl-2-[[2-(3-chloro-4-methyl-N-methylsulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]propanamide (CID 133151319) is N-butyl-2-[[2-(3-chloro-4-methyl-N-methylsulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]propanamide.
What is the SMILES notation for N-butyl-2-[[2-(3-chloro-4-methyl-N-methylsulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]propanamide?
The canonical SMILES for N-butyl-2-[[2-(3-chloro-4-methyl-N-methylsulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]propanamide is CCCCNC(=O)C(C)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc(C)c(Cl)c1)S(C)(=O)=O.
What is the InChIKey of N-butyl-2-[[2-(3-chloro-4-methyl-N-methylsulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]propanamide?
The InChIKey is LJRWFTYMJGGQIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31Cl2N3O4S/c1-5-6-12-27-24(31)18(3)28(15-19-8-7-9-20(25)13-19)23(30)16-29(34(4,32)33)21-11-10-17(2)22(26)14-21/h7-11,13-14,18H,5-6,12,15-16H2,1-4H3,(H,27,31).
What are the key properties of N-butyl-2-[[2-(3-chloro-4-methyl-N-methylsulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]propanamide?
N-butyl-2-[[2-(3-chloro-4-methyl-N-methylsulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]propanamide has a molecular weight of 528.50 g/mol, XLogP of 4.40, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-[[2-(3-chloro-4-methyl-N-methylsulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]propanamide is sourced from PubChem (CID 133151319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).