N-butyl-2-[[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]-(2-phenylethyl)amino]propanamide

C31H38FN3O5S — CID 132746485

IUPACN-butyl-2-[[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]-(2-phenylethyl)amino]propanamide
SMILESCCCCNC(=O)C(C)N(CCc1ccccc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(OCC)cc1
InChIInChI=1S/C31H38FN3O5S/c1-4-6-21-33-31(37)24(3)34(22-20-25-10-8-7-9-11-25)30(36)23-35(27-14-12-26(32)13-15-27)41(38,39)29-18-16-28(17-19-29)40-5-2/h7-19,24H,4-6,20-23H2,1-3H3,(H,33,37)
InChIKeyVKAQYGOJEWGFFP-UHFFFAOYSA-N
MW583.73 g/mol
LogP4.80
Rot. Bonds15

About N-butyl-2-[[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]-(2-phenylethyl)amino]propanamide

N-butyl-2-[[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]-(2-phenylethyl)amino]propanamide (PubChem CID 132746485) has the molecular formula C31H38FN3O5S and a molecular weight of 583.73 g/mol. Its IUPAC name is N-butyl-2-[[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]-(2-phenylethyl)amino]propanamide.

Molecular Properties

Compound NameN-butyl-2-[[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]-(2-phenylethyl)amino]propanamide
PubChem CID132746485
Molecular FormulaC31H38FN3O5S
Molecular Weight583.73 g/mol
Exact Mass583.25
IUPAC NameN-butyl-2-[[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]-(2-phenylethyl)amino]propanamide
SMILESCCCCNC(=O)C(C)N(CCc1ccccc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(OCC)cc1
InChIInChI=1S/C31H38FN3O5S/c1-4-6-21-33-31(37)24(3)34(22-20-25-10-8-7-9-11-25)30(36)23-35(27-14-12-26(32)13-15-27)41(38,39)29-18-16-28(17-19-29)40-5-2/h7-19,24H,4-6,20-23H2,1-3H3,(H,33,37)
InChIKeyVKAQYGOJEWGFFP-UHFFFAOYSA-N
XLogP4.80
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.73
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-butyl-2-[[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide
CID 132742194
N-butyl-2-[[2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)acetyl]-(2-phenylethyl)amino]propanamide
CID 132750351
(2R)-2-[[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propan-2-ylpropanamide
CID 125051123
N-butyl-2-[[2-(4-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide
CID 132739411
2-[[2-[N-(benzenesulfonyl)-4-ethoxyanilino]acetyl]-(2-phenylethyl)amino]-N-propylpropanamide
CID 132688109
(2S)-2-[[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylpropanamide
CID 100532996
(2R)-N-[(2S)-butan-2-yl]-2-[[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]-(2-phenylethyl)amino]propanamide
CID 125079540
(2S)-2-[[2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylpropanamide
CID 100531418
(2R)-2-[[2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)acetyl]-(2-phenylethyl)amino]-N-propylpropanamide
CID 100532934
N-butyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]-(2-phenylethyl)amino]propanamide
CID 132754913
2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-(2-phenylethyl)amino]-N-butylpropanamide
CID 132738881
2-[[2-[N-(benzenesulfonyl)-4-phenoxyanilino]acetyl]-(2-phenylethyl)amino]-N-butylpropanamide
CID 132752758

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]-(2-phenylethyl)amino]propanamide?
The IUPAC name of N-butyl-2-[[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]-(2-phenylethyl)amino]propanamide (CID 132746485) is N-butyl-2-[[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]-(2-phenylethyl)amino]propanamide.
What is the SMILES notation for N-butyl-2-[[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]-(2-phenylethyl)amino]propanamide?
The canonical SMILES for N-butyl-2-[[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]-(2-phenylethyl)amino]propanamide is CCCCNC(=O)C(C)N(CCc1ccccc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(OCC)cc1.
What is the InChIKey of N-butyl-2-[[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]-(2-phenylethyl)amino]propanamide?
The InChIKey is VKAQYGOJEWGFFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38FN3O5S/c1-4-6-21-33-31(37)24(3)34(22-20-25-10-8-7-9-11-25)30(36)23-35(27-14-12-26(32)13-15-27)41(38,39)29-18-16-28(17-19-29)40-5-2/h7-19,24H,4-6,20-23H2,1-3H3,(H,33,37).
What are the key properties of N-butyl-2-[[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]-(2-phenylethyl)amino]propanamide?
N-butyl-2-[[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]-(2-phenylethyl)amino]propanamide has a molecular weight of 583.73 g/mol, XLogP of 4.80, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-[[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]-(2-phenylethyl)amino]propanamide is sourced from PubChem (CID 132746485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).