N-butyl-2-[[2-(2-methoxy-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide

C25H35N3O6S — CID 132727033

IUPACN-butyl-2-[[2-(2-methoxy-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide
SMILESCCCCNC(=O)C(C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1OC)S(C)(=O)=O
InChIInChI=1S/C25H35N3O6S/c1-6-7-16-26-25(30)19(2)27(17-20-12-14-21(33-3)15-13-20)24(29)18-28(35(5,31)32)22-10-8-9-11-23(22)34-4/h8-15,19H,6-7,16-18H2,1-5H3,(H,26,30)
InChIKeyVVOQFKQHJKJPHN-UHFFFAOYSA-N
MW505.64 g/mol
LogP2.80
Rot. Bonds13

About N-butyl-2-[[2-(2-methoxy-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide

N-butyl-2-[[2-(2-methoxy-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide (PubChem CID 132727033) has the molecular formula C25H35N3O6S and a molecular weight of 505.64 g/mol. Its IUPAC name is N-butyl-2-[[2-(2-methoxy-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide.

Molecular Properties

Compound NameN-butyl-2-[[2-(2-methoxy-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide
PubChem CID132727033
Molecular FormulaC25H35N3O6S
Molecular Weight505.64 g/mol
Exact Mass505.22
IUPAC NameN-butyl-2-[[2-(2-methoxy-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide
SMILESCCCCNC(=O)C(C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1OC)S(C)(=O)=O
InChIInChI=1S/C25H35N3O6S/c1-6-7-16-26-25(30)19(2)27(17-20-12-14-21(33-3)15-13-20)24(29)18-28(35(5,31)32)22-10-8-9-11-23(22)34-4/h8-15,19H,6-7,16-18H2,1-5H3,(H,26,30)
InChIKeyVVOQFKQHJKJPHN-UHFFFAOYSA-N
XLogP2.80
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.64
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-butyl-2-[[2-(2-ethyl-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide
CID 132726570
N-butyl-2-[[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide
CID 132734826
N-butyl-2-[[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide
CID 132726558
N-butyl-2-[(4-methoxyphenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]propanamide
CID 132745280
N-butyl-2-[[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]propanamide
CID 132730924
2-[(4-bromophenyl)methyl-[2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-butylpropanamide
CID 133152242
(2R)-N-butyl-2-[(2-fluorophenyl)methyl-[2-(2-methoxy-N-methylsulfonylanilino)acetyl]amino]propanamide
CID 100561677
2-[[2-(2-methoxy-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylbutanamide
CID 132680710
2-[benzyl-[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]amino]-N-butylpropanamide
CID 132986761
(2R)-2-[[2-[N-(benzenesulfonyl)-2-methoxyanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylpropanamide
CID 100524307
2-[[2-(2-methoxy-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylpropanamide
CID 132678624
(2R)-2-[[2-(2-ethyl-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 125076401

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[[2-(2-methoxy-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide?
The IUPAC name of N-butyl-2-[[2-(2-methoxy-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide (CID 132727033) is N-butyl-2-[[2-(2-methoxy-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide.
What is the SMILES notation for N-butyl-2-[[2-(2-methoxy-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide?
The canonical SMILES for N-butyl-2-[[2-(2-methoxy-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide is CCCCNC(=O)C(C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1OC)S(C)(=O)=O.
What is the InChIKey of N-butyl-2-[[2-(2-methoxy-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide?
The InChIKey is VVOQFKQHJKJPHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N3O6S/c1-6-7-16-26-25(30)19(2)27(17-20-12-14-21(33-3)15-13-20)24(29)18-28(35(5,31)32)22-10-8-9-11-23(22)34-4/h8-15,19H,6-7,16-18H2,1-5H3,(H,26,30).
What are the key properties of N-butyl-2-[[2-(2-methoxy-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide?
N-butyl-2-[[2-(2-methoxy-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide has a molecular weight of 505.64 g/mol, XLogP of 2.80, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-[[2-(2-methoxy-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide is sourced from PubChem (CID 132727033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).