2-[benzyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-butan-2-ylbutanamide

C32H41N3O5S — CID 132745470

IUPAC2-[benzyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-butan-2-ylbutanamide
SMILESCCOc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccccc2)C(CC)C(=O)NC(C)CC)c2ccc(C)cc2)cc1
InChIInChI=1S/C32H41N3O5S/c1-6-25(5)33-32(37)30(7-2)34(22-26-12-10-9-11-13-26)31(36)23-35(27-16-14-24(4)15-17-27)41(38,39)29-20-18-28(19-21-29)40-8-3/h9-21,25,30H,6-8,22-23H2,1-5H3,(H,33,37)
InChIKeyMKMPREFJLQVCGN-UHFFFAOYSA-N
MW579.76 g/mol
LogP5.31
Rot. Bonds14

About 2-[benzyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-butan-2-ylbutanamide

2-[benzyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-butan-2-ylbutanamide (PubChem CID 132745470) has the molecular formula C32H41N3O5S and a molecular weight of 579.76 g/mol. Its IUPAC name is 2-[benzyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-butan-2-ylbutanamide.

Molecular Properties

Compound Name2-[benzyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-butan-2-ylbutanamide
PubChem CID132745470
Molecular FormulaC32H41N3O5S
Molecular Weight579.76 g/mol
Exact Mass579.28
IUPAC Name2-[benzyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-butan-2-ylbutanamide
SMILESCCOc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccccc2)C(CC)C(=O)NC(C)CC)c2ccc(C)cc2)cc1
InChIInChI=1S/C32H41N3O5S/c1-6-25(5)33-32(37)30(7-2)34(22-26-12-10-9-11-13-26)31(36)23-35(27-16-14-24(4)15-17-27)41(38,39)29-20-18-28(19-21-29)40-8-3/h9-21,25,30H,6-8,22-23H2,1-5H3,(H,33,37)
InChIKeyMKMPREFJLQVCGN-UHFFFAOYSA-N
XLogP5.31
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.76
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[benzyl-[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-butan-2-ylbutanamide
CID 132742107
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]butanamide
CID 125068163
(2R)-N-[(2R)-butan-2-yl]-2-[[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]butanamide
CID 125078399
(2S)-N-[(2S)-butan-2-yl]-2-[[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]butanamide
CID 100711778
(2R)-2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide
CID 125086850
(2S)-2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide
CID 100681686
N-butan-2-yl-2-[[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]butanamide
CID 132749709
N-butan-2-yl-2-[[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]butanamide
CID 132749702
(2S)-N-[(2S)-butan-2-yl]-2-[(4-methylphenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]butanamide
CID 125091390
(2R)-N-[(2R)-butan-2-yl]-2-[(4-methylphenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]butanamide
CID 100685138
(2S)-N-[(2R)-butan-2-yl]-2-[(4-methylphenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]butanamide
CID 125091388
(2R)-2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-[(2S)-butan-2-yl]-3-phenylpropanamide
CID 125107460

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-butan-2-ylbutanamide?
The IUPAC name of 2-[benzyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-butan-2-ylbutanamide (CID 132745470) is 2-[benzyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-butan-2-ylbutanamide.
What is the SMILES notation for 2-[benzyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-butan-2-ylbutanamide?
The canonical SMILES for 2-[benzyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-butan-2-ylbutanamide is CCOc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccccc2)C(CC)C(=O)NC(C)CC)c2ccc(C)cc2)cc1.
What is the InChIKey of 2-[benzyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-butan-2-ylbutanamide?
The InChIKey is MKMPREFJLQVCGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41N3O5S/c1-6-25(5)33-32(37)30(7-2)34(22-26-12-10-9-11-13-26)31(36)23-35(27-16-14-24(4)15-17-27)41(38,39)29-20-18-28(19-21-29)40-8-3/h9-21,25,30H,6-8,22-23H2,1-5H3,(H,33,37).
What are the key properties of 2-[benzyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-butan-2-ylbutanamide?
2-[benzyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-butan-2-ylbutanamide has a molecular weight of 579.76 g/mol, XLogP of 5.31, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-butan-2-ylbutanamide is sourced from PubChem (CID 132745470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).