N-butyl-2-[[2-(4-iodo-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]butanamide

C25H34IN3O4S — CID 132749975

IUPACN-butyl-2-[[2-(4-iodo-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]butanamide
SMILESCCCCNC(=O)C(CC)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O
InChIInChI=1S/C25H34IN3O4S/c1-5-7-15-27-25(31)23(6-2)28(17-20-10-8-9-19(3)16-20)24(30)18-29(34(4,32)33)22-13-11-21(26)12-14-22/h8-14,16,23H,5-7,15,17-18H2,1-4H3,(H,27,31)
InChIKeyMHHDWARZMWHIHZ-UHFFFAOYSA-N
MW599.54 g/mol
LogP4.09
Rot. Bonds12

About N-butyl-2-[[2-(4-iodo-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]butanamide

N-butyl-2-[[2-(4-iodo-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]butanamide (PubChem CID 132749975) has the molecular formula C25H34IN3O4S and a molecular weight of 599.54 g/mol. Its IUPAC name is N-butyl-2-[[2-(4-iodo-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]butanamide.

Molecular Properties

Compound NameN-butyl-2-[[2-(4-iodo-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]butanamide
PubChem CID132749975
Molecular FormulaC25H34IN3O4S
Molecular Weight599.54 g/mol
Exact Mass599.13
IUPAC NameN-butyl-2-[[2-(4-iodo-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]butanamide
SMILESCCCCNC(=O)C(CC)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O
InChIInChI=1S/C25H34IN3O4S/c1-5-7-15-27-25(31)23(6-2)28(17-20-10-8-9-19(3)16-20)24(30)18-29(34(4,32)33)22-13-11-21(26)12-14-22/h8-14,16,23H,5-7,15,17-18H2,1-4H3,(H,27,31)
InChIKeyMHHDWARZMWHIHZ-UHFFFAOYSA-N
XLogP4.09
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.54
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-ethyl-2-[[2-(4-iodo-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]butanamide
CID 132691459
N-butyl-2-[[2-(3-chloro-4-methyl-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]butanamide
CID 132731684
N-butyl-2-[[2-(3,4-dichloro-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]butanamide
CID 132736710
N-ethyl-2-[[2-(4-methyl-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]butanamide
CID 132675969
N-butyl-2-[[2-(4-methyl-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 133153181
(2R)-2-[[2-(4-fluoro-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-propylbutanamide
CID 100552637
N-ethyl-2-[[2-(4-ethyl-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]butanamide
CID 132943761
(2R)-2-[[2-(3,5-dimethyl-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-propylbutanamide
CID 100552221
(2R)-2-[benzyl-[2-(4-iodo-N-methylsulfonylanilino)acetyl]amino]-N-propylbutanamide
CID 100539770
N-butyl-2-[[2-(3,4-dimethyl-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide
CID 132986732
N-ethyl-2-[[2-(3-methyl-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]butanamide
CID 132675961
2-[[2-(4-chloro-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 132727676

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[[2-(4-iodo-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]butanamide?
The IUPAC name of N-butyl-2-[[2-(4-iodo-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]butanamide (CID 132749975) is N-butyl-2-[[2-(4-iodo-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]butanamide.
What is the SMILES notation for N-butyl-2-[[2-(4-iodo-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]butanamide?
The canonical SMILES for N-butyl-2-[[2-(4-iodo-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]butanamide is CCCCNC(=O)C(CC)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(I)cc1)S(C)(=O)=O.
What is the InChIKey of N-butyl-2-[[2-(4-iodo-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]butanamide?
The InChIKey is MHHDWARZMWHIHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34IN3O4S/c1-5-7-15-27-25(31)23(6-2)28(17-20-10-8-9-19(3)16-20)24(30)18-29(34(4,32)33)22-13-11-21(26)12-14-22/h8-14,16,23H,5-7,15,17-18H2,1-4H3,(H,27,31).
What are the key properties of N-butyl-2-[[2-(4-iodo-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]butanamide?
N-butyl-2-[[2-(4-iodo-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]butanamide has a molecular weight of 599.54 g/mol, XLogP of 4.09, 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-(4-iodo-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]butanamide is sourced from PubChem (CID 132749975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).