N-[(2S)-butan-2-yl]-2-[[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzamide

C28H33N3O5S — CID 126121860

IUPACN-[(2S)-butan-2-yl]-2-[[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzamide
SMILESCCOc1ccccc1N(CC(=O)Nc1ccccc1C(=O)N[C@@H](C)CC)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C28H33N3O5S/c1-5-21(4)29-28(33)23-11-7-8-12-24(23)30-27(32)19-31(25-13-9-10-14-26(25)36-6-2)37(34,35)22-17-15-20(3)16-18-22/h7-18,21H,5-6,19H2,1-4H3,(H,29,33)(H,30,32)/t21-/m0/s1
InChIKeySBFWVKSODRRNFZ-NRFANRHFSA-N
MW523.66 g/mol
LogP4.76
Rot. Bonds11

About N-[(2S)-butan-2-yl]-2-[[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzamide

N-[(2S)-butan-2-yl]-2-[[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzamide (PubChem CID 126121860) has the molecular formula C28H33N3O5S and a molecular weight of 523.66 g/mol. Its IUPAC name is N-[(2S)-butan-2-yl]-2-[[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzamide.

Molecular Properties

Compound NameN-[(2S)-butan-2-yl]-2-[[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzamide
PubChem CID126121860
Molecular FormulaC28H33N3O5S
Molecular Weight523.66 g/mol
Exact Mass523.21
IUPAC NameN-[(2S)-butan-2-yl]-2-[[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzamide
SMILESCCOc1ccccc1N(CC(=O)Nc1ccccc1C(=O)N[C@@H](C)CC)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C28H33N3O5S/c1-5-21(4)29-28(33)23-11-7-8-12-24(23)30-27(32)19-31(25-13-9-10-14-26(25)36-6-2)37(34,35)22-17-15-20(3)16-18-22/h7-18,21H,5-6,19H2,1-4H3,(H,29,33)(H,30,32)/t21-/m0/s1
InChIKeySBFWVKSODRRNFZ-NRFANRHFSA-N
XLogP4.76
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.66
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2R)-butan-2-yl]-2-[[2-(2-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzamide
CID 126119056
N-[(2S)-butan-2-yl]-2-[[2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzamide
CID 126118603
N-butan-2-yl-2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 3139202
N-[(2R)-butan-2-yl]-2-[[2-(2,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzamide
CID 94855055
2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)-N-(2-propan-2-ylphenyl)acetamide
CID 1210636
N-benzyl-2-[[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzamide
CID 126031358
N-butan-2-yl-2-[[2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]benzamide
CID 2943245
2-[[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]amino]-N-(2-methylpropyl)benzamide
CID 126181164
2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]amino]-N-[(2S)-butan-2-yl]benzamide
CID 1296650
N-(2-ethoxyphenyl)-2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 998705
2-[[2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-[(2R)-butan-2-yl]benzamide
CID 1005944
2-[[2-[N-(benzenesulfonyl)-2-chloroanilino]acetyl]amino]-N-[(2S)-butan-2-yl]benzamide
CID 1317743

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-butan-2-yl]-2-[[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzamide?
The IUPAC name of N-[(2S)-butan-2-yl]-2-[[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzamide (CID 126121860) is N-[(2S)-butan-2-yl]-2-[[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzamide.
What is the SMILES notation for N-[(2S)-butan-2-yl]-2-[[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzamide?
The canonical SMILES for N-[(2S)-butan-2-yl]-2-[[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzamide is CCOc1ccccc1N(CC(=O)Nc1ccccc1C(=O)N[C@@H](C)CC)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of N-[(2S)-butan-2-yl]-2-[[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzamide?
The InChIKey is SBFWVKSODRRNFZ-NRFANRHFSA-N. The full InChI is InChI=1S/C28H33N3O5S/c1-5-21(4)29-28(33)23-11-7-8-12-24(23)30-27(32)19-31(25-13-9-10-14-26(25)36-6-2)37(34,35)22-17-15-20(3)16-18-22/h7-18,21H,5-6,19H2,1-4H3,(H,29,33)(H,30,32)/t21-/m0/s1.
What are the key properties of N-[(2S)-butan-2-yl]-2-[[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzamide?
N-[(2S)-butan-2-yl]-2-[[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzamide has a molecular weight of 523.66 g/mol, XLogP of 4.76, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-butan-2-yl]-2-[[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzamide is sourced from PubChem (CID 126121860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).