4-(4-ethoxy-N-methylsulfonylanilino)-N-[(2R)-1-(4-methylphenoxy)propan-2-yl]butanamide

C23H32N2O5S — CID 125042890

IUPAC4-(4-ethoxy-N-methylsulfonylanilino)-N-[(2R)-1-(4-methylphenoxy)propan-2-yl]butanamide
SMILESCCOc1ccc(N(CCCC(=O)N[C@H](C)COc2ccc(C)cc2)S(C)(=O)=O)cc1
InChIInChI=1S/C23H32N2O5S/c1-5-29-21-14-10-20(11-15-21)25(31(4,27)28)16-6-7-23(26)24-19(3)17-30-22-12-8-18(2)9-13-22/h8-15,19H,5-7,16-17H2,1-4H3,(H,24,26)/t19-/m1/s1
InChIKeyTXDNLKKWFBGIMD-LJQANCHMSA-N
MW448.59 g/mol
LogP3.52
Rot. Bonds12

About 4-(4-ethoxy-N-methylsulfonylanilino)-N-[(2R)-1-(4-methylphenoxy)propan-2-yl]butanamide

4-(4-ethoxy-N-methylsulfonylanilino)-N-[(2R)-1-(4-methylphenoxy)propan-2-yl]butanamide (PubChem CID 125042890) has the molecular formula C23H32N2O5S and a molecular weight of 448.59 g/mol. Its IUPAC name is 4-(4-ethoxy-N-methylsulfonylanilino)-N-[(2R)-1-(4-methylphenoxy)propan-2-yl]butanamide.

Molecular Properties

Compound Name4-(4-ethoxy-N-methylsulfonylanilino)-N-[(2R)-1-(4-methylphenoxy)propan-2-yl]butanamide
PubChem CID125042890
Molecular FormulaC23H32N2O5S
Molecular Weight448.59 g/mol
Exact Mass448.20
IUPAC Name4-(4-ethoxy-N-methylsulfonylanilino)-N-[(2R)-1-(4-methylphenoxy)propan-2-yl]butanamide
SMILESCCOc1ccc(N(CCCC(=O)N[C@H](C)COc2ccc(C)cc2)S(C)(=O)=O)cc1
InChIInChI=1S/C23H32N2O5S/c1-5-29-21-14-10-20(11-15-21)25(31(4,27)28)16-6-7-23(26)24-19(3)17-30-22-12-8-18(2)9-13-22/h8-15,19H,5-7,16-17H2,1-4H3,(H,24,26)/t19-/m1/s1
InChIKeyTXDNLKKWFBGIMD-LJQANCHMSA-N
XLogP3.52
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.59
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(4-chloro-N-methylsulfonylanilino)-N-[1-(4-methylphenoxy)propan-2-yl]butanamide
CID 132671755
2-(4-ethoxy-N-methylsulfonylanilino)-N-[(2S)-1-(4-methylphenoxy)propan-2-yl]acetamide
CID 30220437
N-(2,4-dimethylpentan-3-yl)-4-(4-ethoxy-N-methylsulfonylanilino)butanamide
CID 53286903
N-[(1S)-1-(2,4-dimethylphenyl)ethyl]-4-(4-ethoxy-N-methylsulfonylanilino)butanamide
CID 99132446
N-[1-(2,5-dimethylphenyl)ethyl]-4-(4-ethoxy-N-methylsulfonylanilino)butanamide
CID 53287004
4-(4-ethoxy-N-methylsulfonylanilino)-N-[(1R)-1-(2,4,5-trimethylphenyl)ethyl]butanamide
CID 125080189
2-(4-fluoro-N-methylsulfonylanilino)-N-[1-(4-methylphenoxy)propan-2-yl]acetamide
CID 43895852
4-(4-methyl-N-methylsulfonylanilino)-N-propan-2-ylbutanamide
CID 53285377
4-(4-ethoxy-N-methylsulfonylanilino)-N-[1-(4-fluorophenyl)ethyl]butanamide
CID 53286904
N-[1-(4-methylphenoxy)propan-2-yl]-2-(N-methylsulfonyl-4-propoxyanilino)acetamide
CID 43901368
4-(3,4-difluoro-N-methylsulfonylanilino)-N-[1-(4-methoxyphenoxy)propan-2-yl]butanamide
CID 133219537
2-(4-iodo-N-methylsulfonylanilino)-N-[1-(4-methylphenoxy)propan-2-yl]acetamide
CID 43897350

Frequently Asked Questions

What is the IUPAC name of 4-(4-ethoxy-N-methylsulfonylanilino)-N-[(2R)-1-(4-methylphenoxy)propan-2-yl]butanamide?
The IUPAC name of 4-(4-ethoxy-N-methylsulfonylanilino)-N-[(2R)-1-(4-methylphenoxy)propan-2-yl]butanamide (CID 125042890) is 4-(4-ethoxy-N-methylsulfonylanilino)-N-[(2R)-1-(4-methylphenoxy)propan-2-yl]butanamide.
What is the SMILES notation for 4-(4-ethoxy-N-methylsulfonylanilino)-N-[(2R)-1-(4-methylphenoxy)propan-2-yl]butanamide?
The canonical SMILES for 4-(4-ethoxy-N-methylsulfonylanilino)-N-[(2R)-1-(4-methylphenoxy)propan-2-yl]butanamide is CCOc1ccc(N(CCCC(=O)N[C@H](C)COc2ccc(C)cc2)S(C)(=O)=O)cc1.
What is the InChIKey of 4-(4-ethoxy-N-methylsulfonylanilino)-N-[(2R)-1-(4-methylphenoxy)propan-2-yl]butanamide?
The InChIKey is TXDNLKKWFBGIMD-LJQANCHMSA-N. The full InChI is InChI=1S/C23H32N2O5S/c1-5-29-21-14-10-20(11-15-21)25(31(4,27)28)16-6-7-23(26)24-19(3)17-30-22-12-8-18(2)9-13-22/h8-15,19H,5-7,16-17H2,1-4H3,(H,24,26)/t19-/m1/s1.
What are the key properties of 4-(4-ethoxy-N-methylsulfonylanilino)-N-[(2R)-1-(4-methylphenoxy)propan-2-yl]butanamide?
4-(4-ethoxy-N-methylsulfonylanilino)-N-[(2R)-1-(4-methylphenoxy)propan-2-yl]butanamide has a molecular weight of 448.59 g/mol, XLogP of 3.52, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-ethoxy-N-methylsulfonylanilino)-N-[(2R)-1-(4-methylphenoxy)propan-2-yl]butanamide is sourced from PubChem (CID 125042890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).