N-butan-2-yl-2-[[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide

C31H38FN3O5S — CID 132746451

IUPACN-butan-2-yl-2-[[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide
SMILESCCOc1ccc(N(CC(=O)N(Cc2cccc(C)c2)C(C)C(=O)NC(C)CC)S(=O)(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C31H38FN3O5S/c1-6-23(4)33-31(37)24(5)34(20-25-10-8-9-22(3)19-25)30(36)21-35(27-13-15-28(16-14-27)40-7-2)41(38,39)29-17-11-26(32)12-18-29/h8-19,23-24H,6-7,20-21H2,1-5H3,(H,33,37)
InChIKeyHCNCZSXMGSMKAB-UHFFFAOYSA-N
MW583.73 g/mol
LogP5.06
Rot. Bonds13

About N-butan-2-yl-2-[[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide

N-butan-2-yl-2-[[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide (PubChem CID 132746451) has the molecular formula C31H38FN3O5S and a molecular weight of 583.73 g/mol. Its IUPAC name is N-butan-2-yl-2-[[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide.

Molecular Properties

Compound NameN-butan-2-yl-2-[[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide
PubChem CID132746451
Molecular FormulaC31H38FN3O5S
Molecular Weight583.73 g/mol
Exact Mass583.25
IUPAC NameN-butan-2-yl-2-[[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide
SMILESCCOc1ccc(N(CC(=O)N(Cc2cccc(C)c2)C(C)C(=O)NC(C)CC)S(=O)(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C31H38FN3O5S/c1-6-23(4)33-31(37)24(5)34(20-25-10-8-9-22(3)19-25)30(36)21-35(27-13-15-28(16-14-27)40-7-2)41(38,39)29-17-11-26(32)12-18-29/h8-19,23-24H,6-7,20-21H2,1-5H3,(H,33,37)
InChIKeyHCNCZSXMGSMKAB-UHFFFAOYSA-N
XLogP5.06
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.73
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(3-bromophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]-N-butan-2-ylpropanamide
CID 133226315
N-butan-2-yl-2-[[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide
CID 132750033
(2R)-2-[(3-bromophenyl)methyl-[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-N-[(2S)-butan-2-yl]propanamide
CID 125110043
N-butan-2-yl-2-[[2-(N-(4-fluorophenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide
CID 132735997
(2R)-2-[benzyl-[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-N-[(2R)-butan-2-yl]propanamide
CID 125066847
N-butan-2-yl-2-[[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 133227603
(2R)-N-[(2R)-butan-2-yl]-2-[[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]propanamide
CID 125103824
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]propanamide
CID 125103825
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]propanamide
CID 125071703
N-butyl-2-[[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide
CID 132746481
(2R)-N-cyclopentyl-2-[[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide
CID 125060452
(2R)-N-[(2R)-butan-2-yl]-2-[[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide
CID 100536040

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-2-[[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide?
The IUPAC name of N-butan-2-yl-2-[[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide (CID 132746451) is N-butan-2-yl-2-[[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide.
What is the SMILES notation for N-butan-2-yl-2-[[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide?
The canonical SMILES for N-butan-2-yl-2-[[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide is CCOc1ccc(N(CC(=O)N(Cc2cccc(C)c2)C(C)C(=O)NC(C)CC)S(=O)(=O)c2ccc(F)cc2)cc1.
What is the InChIKey of N-butan-2-yl-2-[[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide?
The InChIKey is HCNCZSXMGSMKAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38FN3O5S/c1-6-23(4)33-31(37)24(5)34(20-25-10-8-9-22(3)19-25)30(36)21-35(27-13-15-28(16-14-27)40-7-2)41(38,39)29-17-11-26(32)12-18-29/h8-19,23-24H,6-7,20-21H2,1-5H3,(H,33,37).
What are the key properties of N-butan-2-yl-2-[[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide?
N-butan-2-yl-2-[[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide has a molecular weight of 583.73 g/mol, XLogP of 5.06, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-2-[[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide is sourced from PubChem (CID 132746451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).