N-ethyl-2-[(2-fluorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]propanamide

C33H34FN3O5S — CID 132636207

IUPACN-ethyl-2-[(2-fluorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]propanamide
SMILESCCNC(=O)C(C)N(Cc1ccccc1F)C(=O)CN(c1ccc(Oc2ccccc2)cc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C33H34FN3O5S/c1-4-35-33(39)25(3)36(22-26-10-8-9-13-31(26)34)32(38)23-37(43(40,41)30-20-14-24(2)15-21-30)27-16-18-29(19-17-27)42-28-11-6-5-7-12-28/h5-21,25H,4,22-23H2,1-3H3,(H,35,39)
InChIKeyOGVAVRBCPSHWBY-UHFFFAOYSA-N
MW603.72 g/mol
LogP5.68
Rot. Bonds12

About N-ethyl-2-[(2-fluorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]propanamide

N-ethyl-2-[(2-fluorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]propanamide (PubChem CID 132636207) has the molecular formula C33H34FN3O5S and a molecular weight of 603.72 g/mol. Its IUPAC name is N-ethyl-2-[(2-fluorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]propanamide.

Molecular Properties

Compound NameN-ethyl-2-[(2-fluorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]propanamide
PubChem CID132636207
Molecular FormulaC33H34FN3O5S
Molecular Weight603.72 g/mol
Exact Mass603.22
IUPAC NameN-ethyl-2-[(2-fluorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]propanamide
SMILESCCNC(=O)C(C)N(Cc1ccccc1F)C(=O)CN(c1ccc(Oc2ccccc2)cc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C33H34FN3O5S/c1-4-35-33(39)25(3)36(22-26-10-8-9-13-31(26)34)32(38)23-37(43(40,41)30-20-14-24(2)15-21-30)27-16-18-29(19-17-27)42-28-11-6-5-7-12-28/h5-21,25H,4,22-23H2,1-3H3,(H,35,39)
InChIKeyOGVAVRBCPSHWBY-UHFFFAOYSA-N
XLogP5.68
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.72
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-ethyl-2-[(2-fluorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]propanamide
CID 132625409
(2R)-2-[[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 125082230
2-[[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-ethylpropanamide
CID 132628458
(2R)-N-butyl-2-[(2-fluorophenyl)methyl-[2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide
CID 100559569
2-[[2-[N-(benzenesulfonyl)-4-fluoroanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-ethylpropanamide
CID 132621466
(2S)-N-butyl-2-[(2-fluorophenyl)methyl-[2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide
CID 100559867
2-[(2-methylphenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]-N-(2-methylpropyl)propanamide
CID 132755045
2-[(4-methylphenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]-N-propylpropanamide
CID 132696548
2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-ethylpropanamide
CID 132622859
2-[(2-chlorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]-N-propylpropanamide
CID 132697748
2-[[2-[N-(benzenesulfonyl)-4-phenoxyanilino]acetyl]-benzylamino]-N-ethylpropanamide
CID 132691514
2-[(2-fluorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-methylpropanamide
CID 132623105

Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-[(2-fluorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]propanamide?
The IUPAC name of N-ethyl-2-[(2-fluorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]propanamide (CID 132636207) is N-ethyl-2-[(2-fluorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]propanamide.
What is the SMILES notation for N-ethyl-2-[(2-fluorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]propanamide?
The canonical SMILES for N-ethyl-2-[(2-fluorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]propanamide is CCNC(=O)C(C)N(Cc1ccccc1F)C(=O)CN(c1ccc(Oc2ccccc2)cc1)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of N-ethyl-2-[(2-fluorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]propanamide?
The InChIKey is OGVAVRBCPSHWBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34FN3O5S/c1-4-35-33(39)25(3)36(22-26-10-8-9-13-31(26)34)32(38)23-37(43(40,41)30-20-14-24(2)15-21-30)27-16-18-29(19-17-27)42-28-11-6-5-7-12-28/h5-21,25H,4,22-23H2,1-3H3,(H,35,39).
What are the key properties of N-ethyl-2-[(2-fluorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]propanamide?
N-ethyl-2-[(2-fluorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]propanamide has a molecular weight of 603.72 g/mol, XLogP of 5.68, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-[(2-fluorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]propanamide is sourced from PubChem (CID 132636207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).