N-butyl-2-[[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide

C31H38FN3O6S — CID 132750050

IUPACN-butyl-2-[[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide
SMILESCCCCNC(=O)C(C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(OCC)cc1
InChIInChI=1S/C31H38FN3O6S/c1-5-7-19-33-31(37)23(3)34(21-24-9-8-10-28(20-24)40-4)30(36)22-35(26-13-11-25(32)12-14-26)42(38,39)29-17-15-27(16-18-29)41-6-2/h8-18,20,23H,5-7,19,21-22H2,1-4H3,(H,33,37)
InChIKeyNSMCYCFYSBIPCZ-UHFFFAOYSA-N
MW599.73 g/mol
LogP4.76
Rot. Bonds15

About N-butyl-2-[[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide

N-butyl-2-[[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide (PubChem CID 132750050) has the molecular formula C31H38FN3O6S and a molecular weight of 599.73 g/mol. Its IUPAC name is N-butyl-2-[[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide.

Molecular Properties

Compound NameN-butyl-2-[[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide
PubChem CID132750050
Molecular FormulaC31H38FN3O6S
Molecular Weight599.73 g/mol
Exact Mass599.25
IUPAC NameN-butyl-2-[[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide
SMILESCCCCNC(=O)C(C)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(OCC)cc1
InChIInChI=1S/C31H38FN3O6S/c1-5-7-19-33-31(37)23(3)34(21-24-9-8-10-28(20-24)40-4)30(36)22-35(26-13-11-25(32)12-14-26)42(38,39)29-17-15-27(16-18-29)41-6-2/h8-18,20,23H,5-7,19,21-22H2,1-4H3,(H,33,37)
InChIKeyNSMCYCFYSBIPCZ-UHFFFAOYSA-N
XLogP4.76
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.73
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-butylpropanamide
CID 132758279
N-butyl-2-[[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide
CID 132746481
N-butan-2-yl-2-[[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide
CID 132750033
N-tert-butyl-2-[[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide
CID 132750067
(2S)-2-[(3-bromophenyl)methyl-[2-(4-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-butylpropanamide
CID 100569482
(2S)-2-[[2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylpropanamide
CID 100519463
(2R)-2-[[2-(N-(4-fluorophenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylpropanamide
CID 100520332
(2R)-2-[[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylpropanamide
CID 100519621
N-cyclohexyl-2-[[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide
CID 132639973
(2S)-2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylpropanamide
CID 100519651
N-butyl-2-[[2-(4-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]propanamide
CID 132744325
2-[[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylpropanamide
CID 132693439

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide?
The IUPAC name of N-butyl-2-[[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide (CID 132750050) is N-butyl-2-[[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide.
What is the SMILES notation for N-butyl-2-[[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide?
The canonical SMILES for N-butyl-2-[[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide is CCCCNC(=O)C(C)N(Cc1cccc(OC)c1)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]-[(3-methoxyphenyl)methyl]amino]propanamide?
The InChIKey is NSMCYCFYSBIPCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38FN3O6S/c1-5-7-19-33-31(37)23(3)34(21-24-9-8-10-28(20-24)40-4)30(36)22-35(26-13-11-25(32)12-14-26)42(38,39)29-17-15-27(16-18-29)41-6-2/h8-18,20,23H,5-7,19,21-22H2,1-4H3,(H,33,37).
What are the key properties of N-butyl-2-[[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide?
N-butyl-2-[[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide has a molecular weight of 599.73 g/mol, XLogP of 4.76, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-[[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide is sourced from PubChem (CID 132750050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).