N-ethyl-2-[(2-fluorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]propanamide

C28H32FN3O5S — CID 132625409

IUPACN-ethyl-2-[(2-fluorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]propanamide
SMILESCCNC(=O)C(C)N(Cc1ccccc1F)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(OC)cc1
InChIInChI=1S/C28H32FN3O5S/c1-5-30-28(34)21(3)31(18-22-8-6-7-9-26(22)29)27(33)19-32(23-12-10-20(2)11-13-23)38(35,36)25-16-14-24(37-4)15-17-25/h6-17,21H,5,18-19H2,1-4H3,(H,30,34)
InChIKeyPZXZLVHNURTQIE-UHFFFAOYSA-N
MW541.65 g/mol
LogP3.89
Rot. Bonds11

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

N-ethyl-2-[(2-fluorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]propanamide (PubChem CID 132625409) has the molecular formula C28H32FN3O5S and a molecular weight of 541.65 g/mol. Its IUPAC name is N-ethyl-2-[(2-fluorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]propanamide.

Molecular Properties

Compound NameN-ethyl-2-[(2-fluorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]propanamide
PubChem CID132625409
Molecular FormulaC28H32FN3O5S
Molecular Weight541.65 g/mol
Exact Mass541.20
IUPAC NameN-ethyl-2-[(2-fluorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]propanamide
SMILESCCNC(=O)C(C)N(Cc1ccccc1F)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(OC)cc1
InChIInChI=1S/C28H32FN3O5S/c1-5-30-28(34)21(3)31(18-22-8-6-7-9-26(22)29)27(33)19-32(23-12-10-20(2)11-13-23)38(35,36)25-16-14-24(37-4)15-17-25/h6-17,21H,5,18-19H2,1-4H3,(H,30,34)
InChIKeyPZXZLVHNURTQIE-UHFFFAOYSA-N
XLogP3.89
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.65
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-N-butyl-2-[(2-fluorophenyl)methyl-[2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide
CID 100559867
N-ethyl-2-[(2-fluorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]propanamide
CID 132636207
2-[(2-fluorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-methylpropanamide
CID 132623105
(2R)-2-[(2-fluorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-methylpropanamide
CID 100627375
N-tert-butyl-2-[(2-fluorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]propanamide
CID 133145659
2-[benzyl-[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-ethylpropanamide
CID 132683564
2-[[2-(4-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-propylpropanamide
CID 132628457
N-ethyl-2-[[2-(4-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide
CID 132686444
N-ethyl-2-[[2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide
CID 132688509
(2R)-2-[[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 125082230
N-ethyl-2-[(4-fluorophenyl)methyl-[2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide
CID 132686460
2-[[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-ethylpropanamide
CID 132628458

Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-[(2-fluorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]propanamide?
The IUPAC name of N-ethyl-2-[(2-fluorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]propanamide (CID 132625409) is N-ethyl-2-[(2-fluorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]propanamide.
What is the SMILES notation for N-ethyl-2-[(2-fluorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]propanamide?
The canonical SMILES for N-ethyl-2-[(2-fluorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]propanamide is CCNC(=O)C(C)N(Cc1ccccc1F)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(OC)cc1.
What is the InChIKey of N-ethyl-2-[(2-fluorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]propanamide?
The InChIKey is PZXZLVHNURTQIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32FN3O5S/c1-5-30-28(34)21(3)31(18-22-8-6-7-9-26(22)29)27(33)19-32(23-12-10-20(2)11-13-23)38(35,36)25-16-14-24(37-4)15-17-25/h6-17,21H,5,18-19H2,1-4H3,(H,30,34).
What are the key properties of N-ethyl-2-[(2-fluorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]propanamide?
N-ethyl-2-[(2-fluorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]propanamide has a molecular weight of 541.65 g/mol, XLogP of 3.89, 11 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-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]propanamide is sourced from PubChem (CID 132625409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).