2-[[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide

C32H41N3O5S — CID 132692780

IUPAC2-[[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide
SMILESCCOc1ccccc1N(CC(=O)N(Cc1ccc(C)cc1)C(CC)C(=O)NC(C)C)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C32H41N3O5S/c1-7-28(32(37)33-23(3)4)34(21-26-17-13-24(5)14-18-26)31(36)22-35(29-11-9-10-12-30(29)40-8-2)41(38,39)27-19-15-25(6)16-20-27/h9-20,23,28H,7-8,21-22H2,1-6H3,(H,33,37)
InChIKeyQKFVNJKFEQSMFQ-UHFFFAOYSA-N
MW579.76 g/mol
LogP5.23
Rot. Bonds13

About 2-[[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide

2-[[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide (PubChem CID 132692780) has the molecular formula C32H41N3O5S and a molecular weight of 579.76 g/mol. Its IUPAC name is 2-[[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide.

Molecular Properties

Compound Name2-[[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide
PubChem CID132692780
Molecular FormulaC32H41N3O5S
Molecular Weight579.76 g/mol
Exact Mass579.28
IUPAC Name2-[[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide
SMILESCCOc1ccccc1N(CC(=O)N(Cc1ccc(C)cc1)C(CC)C(=O)NC(C)C)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C32H41N3O5S/c1-7-28(32(37)33-23(3)4)34(21-26-17-13-24(5)14-18-26)31(36)22-35(29-11-9-10-12-30(29)40-8-2)41(38,39)27-19-15-25(6)16-20-27/h9-20,23,28H,7-8,21-22H2,1-6H3,(H,33,37)
InChIKeyQKFVNJKFEQSMFQ-UHFFFAOYSA-N
XLogP5.23
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.76
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 132695235
(2R)-2-[[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 125076826
(2S)-2-[[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100513715
2-[[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 132695584
(2R)-N-cyclohexyl-2-[[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]butanamide
CID 125053868
2-[[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 132693516
(2S)-2-[(4-chlorophenyl)methyl-[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100502488
(2R)-2-[benzyl-[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)butanamide
CID 125079789
(2R)-2-[benzyl-[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propylbutanamide
CID 100538195
(2S)-2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-propylbutanamide
CID 100557868
(2R)-2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 125046774
2-[(4-fluorophenyl)methyl-[2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylbutanamide
CID 132688590

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide?
The IUPAC name of 2-[[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide (CID 132692780) is 2-[[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide.
What is the SMILES notation for 2-[[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide?
The canonical SMILES for 2-[[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide is CCOc1ccccc1N(CC(=O)N(Cc1ccc(C)cc1)C(CC)C(=O)NC(C)C)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 2-[[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide?
The InChIKey is QKFVNJKFEQSMFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41N3O5S/c1-7-28(32(37)33-23(3)4)34(21-26-17-13-24(5)14-18-26)31(36)22-35(29-11-9-10-12-30(29)40-8-2)41(38,39)27-19-15-25(6)16-20-27/h9-20,23,28H,7-8,21-22H2,1-6H3,(H,33,37).
What are the key properties of 2-[[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide?
2-[[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide has a molecular weight of 579.76 g/mol, XLogP of 5.23, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide is sourced from PubChem (CID 132692780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).