2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-methylbutanamide

C28H33N3O5S — CID 132683534

IUPAC2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-methylbutanamide
SMILESCCC(C(=O)NC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C28H33N3O5S/c1-5-25(28(33)29-3)30(19-22-15-17-23(36-4)18-16-22)27(32)20-31(26-14-10-9-11-21(26)2)37(34,35)24-12-7-6-8-13-24/h6-18,25H,5,19-20H2,1-4H3,(H,29,33)
InChIKeyUBVYGNBNPFZEPC-UHFFFAOYSA-N
MW523.66 g/mol
LogP3.75
Rot. Bonds11

About 2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-methylbutanamide

2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-methylbutanamide (PubChem CID 132683534) has the molecular formula C28H33N3O5S and a molecular weight of 523.66 g/mol. Its IUPAC name is 2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-methylbutanamide.

Molecular Properties

Compound Name2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-methylbutanamide
PubChem CID132683534
Molecular FormulaC28H33N3O5S
Molecular Weight523.66 g/mol
Exact Mass523.21
IUPAC Name2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-methylbutanamide
SMILESCCC(C(=O)NC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C28H33N3O5S/c1-5-25(28(33)29-3)30(19-22-15-17-23(36-4)18-16-22)27(32)20-31(26-14-10-9-11-21(26)2)37(34,35)24-12-7-6-8-13-24/h6-18,25H,5,19-20H2,1-4H3,(H,29,33)
InChIKeyUBVYGNBNPFZEPC-UHFFFAOYSA-N
XLogP3.75
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.66
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylbutanamide
CID 100613409
2-[[2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-methylbutanamide
CID 132688438
2-[benzyl-[2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-methylbutanamide
CID 132681029
(2R)-2-[(4-methoxyphenyl)methyl-[2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)butanamide
CID 100504041
2-[(4-methoxyphenyl)methyl-[2-(N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-methylbutanamide
CID 132683531
2-[[2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-methylbutanamide
CID 132688422
2-[[2-[N-(benzenesulfonyl)-2,5-dimethylanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-ethylbutanamide
CID 132688026
2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-methylbutanamide
CID 132690131
2-[[2-(N-(4-chlorophenyl)sulfonyl-2-methylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 132747268
2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-methylbutanamide
CID 132681092
2-[[2-[N-(benzenesulfonyl)-2,4-dimethylanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-ethylbutanamide
CID 132688016
2-[[2-(N-(4-chlorophenyl)sulfonyl-2-methylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-methylbutanamide
CID 132686744

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-methylbutanamide?
The IUPAC name of 2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-methylbutanamide (CID 132683534) is 2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-methylbutanamide.
What is the SMILES notation for 2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-methylbutanamide?
The canonical SMILES for 2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-methylbutanamide is CCC(C(=O)NC)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccccc1C)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-methylbutanamide?
The InChIKey is UBVYGNBNPFZEPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O5S/c1-5-25(28(33)29-3)30(19-22-15-17-23(36-4)18-16-22)27(32)20-31(26-14-10-9-11-21(26)2)37(34,35)24-12-7-6-8-13-24/h6-18,25H,5,19-20H2,1-4H3,(H,29,33).
What are the key properties of 2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-methylbutanamide?
2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-methylbutanamide has a molecular weight of 523.66 g/mol, XLogP of 3.75, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-methylbutanamide is sourced from PubChem (CID 132683534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).