2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-ethylpropanamide

C27H30FN3O4S — CID 132620847

IUPAC2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-ethylpropanamide
SMILESCCNC(=O)C(C)N(Cc1ccccc1F)C(=O)CN(c1cccc(C)c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C27H30FN3O4S/c1-4-29-27(33)21(3)30(18-22-12-8-9-16-25(22)28)26(32)19-31(23-13-10-11-20(2)17-23)36(34,35)24-14-6-5-7-15-24/h5-17,21H,4,18-19H2,1-3H3,(H,29,33)
InChIKeyMXYVXVNABQVQSU-UHFFFAOYSA-N
MW511.62 g/mol
LogP3.88
Rot. Bonds10

About 2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-ethylpropanamide

2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-ethylpropanamide (PubChem CID 132620847) has the molecular formula C27H30FN3O4S and a molecular weight of 511.62 g/mol. Its IUPAC name is 2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-ethylpropanamide.

Molecular Properties

Compound Name2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-ethylpropanamide
PubChem CID132620847
Molecular FormulaC27H30FN3O4S
Molecular Weight511.62 g/mol
Exact Mass511.19
IUPAC Name2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-ethylpropanamide
SMILESCCNC(=O)C(C)N(Cc1ccccc1F)C(=O)CN(c1cccc(C)c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C27H30FN3O4S/c1-4-29-27(33)21(3)30(18-22-12-8-9-16-25(22)28)26(32)19-31(23-13-10-11-20(2)17-23)36(34,35)24-14-6-5-7-15-24/h5-17,21H,4,18-19H2,1-3H3,(H,29,33)
InChIKeyMXYVXVNABQVQSU-UHFFFAOYSA-N
XLogP3.88
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.62
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-ethylpropanamide
CID 132622859
2-[[2-[N-(benzenesulfonyl)-3-bromoanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-ethylpropanamide
CID 132631275
(2S)-2-[(2-fluorophenyl)methyl-[2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide
CID 100720346
2-[[2-[N-(benzenesulfonyl)-4-fluoroanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-ethylpropanamide
CID 132621466
(2S)-2-[(2-fluorophenyl)methyl-[2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-methylpropanamide
CID 100624071
(2S)-N-[(2R)-butan-2-yl]-2-[(2-fluorophenyl)methyl-[2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide
CID 125111404
N-butan-2-yl-2-[(2-fluorophenyl)methyl-[2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide
CID 133225895
(2S)-2-[[2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-methylpropanamide
CID 100629045
2-[[2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-ethylpropanamide
CID 132694968
(2S)-2-[[2-[N-(benzenesulfonyl)-3-methoxyanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 100719875
2-[[2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 133205128
2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-benzylamino]-N-propylpropanamide
CID 132681043

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-ethylpropanamide?
The IUPAC name of 2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-ethylpropanamide (CID 132620847) is 2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-ethylpropanamide.
What is the SMILES notation for 2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-ethylpropanamide?
The canonical SMILES for 2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-ethylpropanamide is CCNC(=O)C(C)N(Cc1ccccc1F)C(=O)CN(c1cccc(C)c1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-ethylpropanamide?
The InChIKey is MXYVXVNABQVQSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN3O4S/c1-4-29-27(33)21(3)30(18-22-12-8-9-16-25(22)28)26(32)19-31(23-13-10-11-20(2)17-23)36(34,35)24-14-6-5-7-15-24/h5-17,21H,4,18-19H2,1-3H3,(H,29,33).
What are the key properties of 2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-ethylpropanamide?
2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-ethylpropanamide has a molecular weight of 511.62 g/mol, XLogP of 3.88, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-ethylpropanamide is sourced from PubChem (CID 132620847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).