2-[[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide

C36H40FN3O5S — CID 133172718

IUPAC2-[[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
SMILESCCOc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccc(F)cc2)C(Cc2ccccc2)C(=O)NCC(C)C)c2ccccc2)cc1
InChIInChI=1S/C36H40FN3O5S/c1-4-45-32-19-21-33(22-20-32)46(43,44)40(31-13-9-6-10-14-31)26-35(41)39(25-29-15-17-30(37)18-16-29)34(36(42)38-24-27(2)3)23-28-11-7-5-8-12-28/h5-22,27,34H,4,23-26H2,1-3H3,(H,38,42)
InChIKeyPYJKWJBDHGFEMV-UHFFFAOYSA-N
MW645.80 g/mol
LogP5.83
Rot. Bonds15

About 2-[[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide

2-[[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide (PubChem CID 133172718) has the molecular formula C36H40FN3O5S and a molecular weight of 645.80 g/mol. Its IUPAC name is 2-[[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide.

Molecular Properties

Compound Name2-[[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
PubChem CID133172718
Molecular FormulaC36H40FN3O5S
Molecular Weight645.80 g/mol
Exact Mass645.27
IUPAC Name2-[[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
SMILESCCOc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccc(F)cc2)C(Cc2ccccc2)C(=O)NCC(C)C)c2ccccc2)cc1
InChIInChI=1S/C36H40FN3O5S/c1-4-45-32-19-21-33(22-20-32)46(43,44)40(31-13-9-6-10-14-31)26-35(41)39(25-29-15-17-30(37)18-16-29)34(36(42)38-24-27(2)3)23-28-11-7-5-8-12-28/h5-22,27,34H,4,23-26H2,1-3H3,(H,38,42)
InChIKeyPYJKWJBDHGFEMV-UHFFFAOYSA-N
XLogP5.83
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.80
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-[[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 125084965
(2R)-2-[[2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 125087438
2-[(4-chlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133172087
(2R)-2-[[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 125068642
(2R)-2-[[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 125067347
2-[[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133233338
(2S)-2-[[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 100744305
(2R)-2-[(4-bromophenyl)methyl-[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 125076960
(2R)-2-[[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 125077534
(2R)-2-[(3-bromophenyl)methyl-[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 125075292
2-[(2-chlorophenyl)methyl-[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133171399
(2R)-2-[(2-chlorophenyl)methyl-[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 125076985

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide?
The IUPAC name of 2-[[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide (CID 133172718) is 2-[[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide.
What is the SMILES notation for 2-[[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide?
The canonical SMILES for 2-[[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide is CCOc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccc(F)cc2)C(Cc2ccccc2)C(=O)NCC(C)C)c2ccccc2)cc1.
What is the InChIKey of 2-[[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide?
The InChIKey is PYJKWJBDHGFEMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40FN3O5S/c1-4-45-32-19-21-33(22-20-32)46(43,44)40(31-13-9-6-10-14-31)26-35(41)39(25-29-15-17-30(37)18-16-29)34(36(42)38-24-27(2)3)23-28-11-7-5-8-12-28/h5-22,27,34H,4,23-26H2,1-3H3,(H,38,42).
What are the key properties of 2-[[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide?
2-[[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide has a molecular weight of 645.80 g/mol, XLogP of 5.83, 15 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)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide is sourced from PubChem (CID 133172718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).