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

C31H38FN3O5S — CID 132746481

IUPACN-butyl-2-[[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide
SMILESCCCCNC(=O)C(C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(OCC)cc1)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C31H38FN3O5S/c1-5-7-19-33-31(37)24(4)34(21-25-10-8-9-23(3)20-25)30(36)22-35(27-13-15-28(16-14-27)40-6-2)41(38,39)29-17-11-26(32)12-18-29/h8-18,20,24H,5-7,19,21-22H2,1-4H3,(H,33,37)
InChIKeyCAMPTFXFRIDYBD-UHFFFAOYSA-N
MW583.73 g/mol
LogP5.06
Rot. Bonds14

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

N-butyl-2-[[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide (PubChem CID 132746481) has the molecular formula C31H38FN3O5S and a molecular weight of 583.73 g/mol. Its IUPAC name is N-butyl-2-[[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide.

Molecular Properties

Compound NameN-butyl-2-[[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide
PubChem CID132746481
Molecular FormulaC31H38FN3O5S
Molecular Weight583.73 g/mol
Exact Mass583.25
IUPAC NameN-butyl-2-[[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide
SMILESCCCCNC(=O)C(C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(OCC)cc1)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C31H38FN3O5S/c1-5-7-19-33-31(37)24(4)34(21-25-10-8-9-23(3)20-25)30(36)22-35(27-13-15-28(16-14-27)40-6-2)41(38,39)29-17-11-26(32)12-18-29/h8-18,20,24H,5-7,19,21-22H2,1-4H3,(H,33,37)
InChIKeyCAMPTFXFRIDYBD-UHFFFAOYSA-N
XLogP5.06
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.73
LogP ≤ 55.06
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

2-[[2-[N-(benzenesulfonyl)-4-ethoxyanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-butylpropanamide
CID 132742234
N-butyl-2-[[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide
CID 132750050
N-butyl-2-[[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]-[(4-methylphenyl)methyl]amino]propanamide
CID 132746488
N-butan-2-yl-2-[[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide
CID 132746451
(2R)-N-cyclopentyl-2-[[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide
CID 125060452
(2R)-2-[[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-propylbutanamide
CID 100554159
(2S)-2-[(3-chlorophenyl)methyl-[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide
CID 100716526
(2R)-2-[(4-bromophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]-N-butylpropanamide
CID 100576438
2-[[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-propylpropanamide
CID 132691942
2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-butylbutanamide
CID 132758046
2-[[2-[N-(benzenesulfonyl)-4-ethoxyanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 133153117
N-butyl-2-[[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]-(2-phenylethyl)amino]propanamide
CID 132746485

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide?
The IUPAC name of N-butyl-2-[[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide (CID 132746481) is N-butyl-2-[[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide.
What is the SMILES notation for N-butyl-2-[[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide?
The canonical SMILES for N-butyl-2-[[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide is CCCCNC(=O)C(C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(OCC)cc1)S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of N-butyl-2-[[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide?
The InChIKey is CAMPTFXFRIDYBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38FN3O5S/c1-5-7-19-33-31(37)24(4)34(21-25-10-8-9-23(3)20-25)30(36)22-35(27-13-15-28(16-14-27)40-6-2)41(38,39)29-17-11-26(32)12-18-29/h8-18,20,24H,5-7,19,21-22H2,1-4H3,(H,33,37).
What are the key properties of N-butyl-2-[[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide?
N-butyl-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, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-[[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide is sourced from PubChem (CID 132746481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).