2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-benzylamino]-N-butan-2-ylpropanamide

C30H37N3O5S — CID 132738793

IUPAC2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-benzylamino]-N-butan-2-ylpropanamide
SMILESCCOc1ccccc1N(CC(=O)N(Cc1ccccc1)C(C)C(=O)NC(C)CC)S(=O)(=O)c1ccccc1
InChIInChI=1S/C30H37N3O5S/c1-5-23(3)31-30(35)24(4)32(21-25-15-9-7-10-16-25)29(34)22-33(27-19-13-14-20-28(27)38-6-2)39(36,37)26-17-11-8-12-18-26/h7-20,23-24H,5-6,21-22H2,1-4H3,(H,31,35)
InChIKeyWHQNVMDWACMRFT-UHFFFAOYSA-N
MW551.71 g/mol
LogP4.61
Rot. Bonds13

About 2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-benzylamino]-N-butan-2-ylpropanamide

2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-benzylamino]-N-butan-2-ylpropanamide (PubChem CID 132738793) has the molecular formula C30H37N3O5S and a molecular weight of 551.71 g/mol. Its IUPAC name is 2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-benzylamino]-N-butan-2-ylpropanamide.

Molecular Properties

Compound Name2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-benzylamino]-N-butan-2-ylpropanamide
PubChem CID132738793
Molecular FormulaC30H37N3O5S
Molecular Weight551.71 g/mol
Exact Mass551.25
IUPAC Name2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-benzylamino]-N-butan-2-ylpropanamide
SMILESCCOc1ccccc1N(CC(=O)N(Cc1ccccc1)C(C)C(=O)NC(C)CC)S(=O)(=O)c1ccccc1
InChIInChI=1S/C30H37N3O5S/c1-5-23(3)31-30(35)24(4)32(21-25-15-9-7-10-16-25)29(34)22-33(27-19-13-14-20-28(27)38-6-2)39(36,37)26-17-11-8-12-18-26/h7-20,23-24H,5-6,21-22H2,1-4H3,(H,31,35)
InChIKeyWHQNVMDWACMRFT-UHFFFAOYSA-N
XLogP4.61
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.71
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide
CID 100542528
(2R)-2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide
CID 125093859
(2S)-2-[benzyl-[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-[(2R)-butan-2-yl]propanamide
CID 125082881
2-[benzyl-[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-butan-2-ylpropanamide
CID 132749741
(2S)-2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide
CID 125069166
(2R)-2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-(2-phenylethyl)amino]-N-[(2R)-butan-2-yl]propanamide
CID 125098452
(2R)-2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide
CID 125068111
(2S)-2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide
CID 100585056
(2R)-N-[(2R)-butan-2-yl]-2-[[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]-[(4-methylphenyl)methyl]amino]propanamide
CID 125086832
2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 132690765
(2R)-2-[(4-bromophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]amino]-N-[(2S)-butan-2-yl]propanamide
CID 125096574
(2R)-N-[(2S)-butan-2-yl]-2-[[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]propanamide
CID 125083794

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-benzylamino]-N-butan-2-ylpropanamide?
The IUPAC name of 2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-benzylamino]-N-butan-2-ylpropanamide (CID 132738793) is 2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-benzylamino]-N-butan-2-ylpropanamide.
What is the SMILES notation for 2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-benzylamino]-N-butan-2-ylpropanamide?
The canonical SMILES for 2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-benzylamino]-N-butan-2-ylpropanamide is CCOc1ccccc1N(CC(=O)N(Cc1ccccc1)C(C)C(=O)NC(C)CC)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-benzylamino]-N-butan-2-ylpropanamide?
The InChIKey is WHQNVMDWACMRFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N3O5S/c1-5-23(3)31-30(35)24(4)32(21-25-15-9-7-10-16-25)29(34)22-33(27-19-13-14-20-28(27)38-6-2)39(36,37)26-17-11-8-12-18-26/h7-20,23-24H,5-6,21-22H2,1-4H3,(H,31,35).
What are the key properties of 2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-benzylamino]-N-butan-2-ylpropanamide?
2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-benzylamino]-N-butan-2-ylpropanamide has a molecular weight of 551.71 g/mol, XLogP of 4.61, 13 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-ethoxyanilino]acetyl]-benzylamino]-N-butan-2-ylpropanamide is sourced from PubChem (CID 132738793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).