2-[[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-ethylpropanamide

C29H34FN3O5S — CID 132688808

IUPAC2-[[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-ethylpropanamide
SMILESCCNC(=O)C(C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(OCC)cc1
InChIInChI=1S/C29H34FN3O5S/c1-5-31-29(35)22(4)32(19-23-9-7-21(3)8-10-23)28(34)20-33(25-13-11-24(30)12-14-25)39(36,37)27-17-15-26(16-18-27)38-6-2/h7-18,22H,5-6,19-20H2,1-4H3,(H,31,35)
InChIKeyCNQYGYKVSAKXTC-UHFFFAOYSA-N
MW555.67 g/mol
LogP4.28
Rot. Bonds12

About 2-[[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-ethylpropanamide

2-[[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-ethylpropanamide (PubChem CID 132688808) has the molecular formula C29H34FN3O5S and a molecular weight of 555.67 g/mol. Its IUPAC name is 2-[[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-ethylpropanamide.

Molecular Properties

Compound Name2-[[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-ethylpropanamide
PubChem CID132688808
Molecular FormulaC29H34FN3O5S
Molecular Weight555.67 g/mol
Exact Mass555.22
IUPAC Name2-[[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-ethylpropanamide
SMILESCCNC(=O)C(C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(OCC)cc1
InChIInChI=1S/C29H34FN3O5S/c1-5-31-29(35)22(4)32(19-23-9-7-21(3)8-10-23)28(34)20-33(25-13-11-24(30)12-14-25)39(36,37)27-17-15-26(16-18-27)38-6-2/h7-18,22H,5-6,19-20H2,1-4H3,(H,31,35)
InChIKeyCNQYGYKVSAKXTC-UHFFFAOYSA-N
XLogP4.28
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.67
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-[[2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 125083385
N-butyl-2-[[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]-[(4-methylphenyl)methyl]amino]propanamide
CID 132746488
N-ethyl-2-[(4-fluorophenyl)methyl-[2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide
CID 132686460
2-[(4-bromophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]-N-ethylpropanamide
CID 132639231
(2R)-2-[[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 125050046
2-[benzyl-[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-N-ethylpropanamide
CID 132686432
2-[[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-propylpropanamide
CID 132691942
(2R)-N-[(2R)-butan-2-yl]-2-[[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]propanamide
CID 125103824
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]propanamide
CID 125103825
2-[[2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-ethylpropanamide
CID 132694037
(2R)-2-[[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 125082872
N-ethyl-2-[[2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide
CID 132688509

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-ethylpropanamide?
The IUPAC name of 2-[[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-ethylpropanamide (CID 132688808) is 2-[[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-ethylpropanamide.
What is the SMILES notation for 2-[[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-ethylpropanamide?
The canonical SMILES for 2-[[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-ethylpropanamide is CCNC(=O)C(C)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(OCC)cc1.
What is the InChIKey of 2-[[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-ethylpropanamide?
The InChIKey is CNQYGYKVSAKXTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34FN3O5S/c1-5-31-29(35)22(4)32(19-23-9-7-21(3)8-10-23)28(34)20-33(25-13-11-24(30)12-14-25)39(36,37)27-17-15-26(16-18-27)38-6-2/h7-18,22H,5-6,19-20H2,1-4H3,(H,31,35).
What are the key properties of 2-[[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-ethylpropanamide?
2-[[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-ethylpropanamide has a molecular weight of 555.67 g/mol, XLogP of 4.28, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-ethylpropanamide is sourced from PubChem (CID 132688808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).