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

C23H29Cl2N3O4S — CID 132729354

IUPACN-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(N-methylsulfonylanilino)acetyl]amino]propanamide
SMILESCCCCNC(=O)C(C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccccc1)S(C)(=O)=O
InChIInChI=1S/C23H29Cl2N3O4S/c1-4-5-13-26-23(30)17(2)27(15-18-11-12-20(24)21(25)14-18)22(29)16-28(33(3,31)32)19-9-7-6-8-10-19/h6-12,14,17H,4-5,13,15-16H2,1-3H3,(H,26,30)
InChIKeyGWIWHAOIMXSFOW-UHFFFAOYSA-N
MW514.48 g/mol
LogP4.09
Rot. Bonds11

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

N-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(N-methylsulfonylanilino)acetyl]amino]propanamide (PubChem CID 132729354) has the molecular formula C23H29Cl2N3O4S and a molecular weight of 514.48 g/mol. Its IUPAC name is N-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(N-methylsulfonylanilino)acetyl]amino]propanamide.

Molecular Properties

Compound NameN-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(N-methylsulfonylanilino)acetyl]amino]propanamide
PubChem CID132729354
Molecular FormulaC23H29Cl2N3O4S
Molecular Weight514.48 g/mol
Exact Mass513.13
IUPAC NameN-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(N-methylsulfonylanilino)acetyl]amino]propanamide
SMILESCCCCNC(=O)C(C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccccc1)S(C)(=O)=O
InChIInChI=1S/C23H29Cl2N3O4S/c1-4-5-13-26-23(30)17(2)27(15-18-11-12-20(24)21(25)14-18)22(29)16-28(33(3,31)32)19-9-7-6-8-10-19/h6-12,14,17H,4-5,13,15-16H2,1-3H3,(H,26,30)
InChIKeyGWIWHAOIMXSFOW-UHFFFAOYSA-N
XLogP4.09
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.48
LogP ≤ 54.09
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-[(3,4-dichlorophenyl)methyl-[2-(3-methyl-N-methylsulfonylanilino)acetyl]amino]propanamide
CID 132733250
N-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(4-methoxy-N-methylsulfonylanilino)acetyl]amino]propanamide
CID 132737180
N-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(2-ethyl-N-methylsulfonylanilino)acetyl]amino]propanamide
CID 132736753
2-[benzyl-[2-(N-methylsulfonylanilino)acetyl]amino]-N-butylpropanamide
CID 132715625
2-[[2-(3-chloro-N-methylsulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propylpropanamide
CID 132685153
N-[(3,4-dichlorophenyl)methyl]-4-(N-methylsulfonylanilino)-N-[1-oxo-1-(propylamino)propan-2-yl]butanamide
CID 132684576
(2S)-2-[(3,4-dichlorophenyl)methyl-[2-(N-methylsulfonyl-4-propan-2-ylanilino)acetyl]amino]-N-propylpropanamide
CID 100505479
(2S)-2-[(3,4-dichlorophenyl)methyl-[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]-N-propylpropanamide
CID 100505363
2-[[2-[N-(benzenesulfonyl)anilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propylpropanamide
CID 132690124
(2S)-N-butyl-2-[[2-(4-chloro-N-methylsulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide
CID 100691771
(2S)-2-[[2-(3,5-dichloro-N-methylsulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propylpropanamide
CID 100505757
(2S)-2-[(3,4-dichlorophenyl)methyl-[2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetyl]amino]-N-propylpropanamide
CID 100507162

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(N-methylsulfonylanilino)acetyl]amino]propanamide?
The IUPAC name of N-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(N-methylsulfonylanilino)acetyl]amino]propanamide (CID 132729354) is N-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(N-methylsulfonylanilino)acetyl]amino]propanamide.
What is the SMILES notation for N-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(N-methylsulfonylanilino)acetyl]amino]propanamide?
The canonical SMILES for N-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(N-methylsulfonylanilino)acetyl]amino]propanamide is CCCCNC(=O)C(C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccccc1)S(C)(=O)=O.
What is the InChIKey of N-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(N-methylsulfonylanilino)acetyl]amino]propanamide?
The InChIKey is GWIWHAOIMXSFOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29Cl2N3O4S/c1-4-5-13-26-23(30)17(2)27(15-18-11-12-20(24)21(25)14-18)22(29)16-28(33(3,31)32)19-9-7-6-8-10-19/h6-12,14,17H,4-5,13,15-16H2,1-3H3,(H,26,30).
What are the key properties of N-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(N-methylsulfonylanilino)acetyl]amino]propanamide?
N-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(N-methylsulfonylanilino)acetyl]amino]propanamide has a molecular weight of 514.48 g/mol, XLogP of 4.09, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(N-methylsulfonylanilino)acetyl]amino]propanamide is sourced from PubChem (CID 132729354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).