2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide

C36H39BrFN3O5S — CID 133263059

IUPAC2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide
SMILESCCOc1ccc(N(CC(=O)N(Cc2ccccc2F)C(Cc2ccccc2)C(=O)NC(C)(C)C)S(=O)(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C36H39BrFN3O5S/c1-5-46-30-19-17-29(18-20-30)41(47(44,45)31-21-15-28(37)16-22-31)25-34(42)40(24-27-13-9-10-14-32(27)38)33(35(43)39-36(2,3)4)23-26-11-7-6-8-12-26/h6-22,33H,5,23-25H2,1-4H3,(H,39,43)
InChIKeyOGYUNSNRGZJZJL-UHFFFAOYSA-N
MW724.69 g/mol
LogP6.74
Rot. Bonds13

About 2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide

2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide (PubChem CID 133263059) has the molecular formula C36H39BrFN3O5S and a molecular weight of 724.69 g/mol. Its IUPAC name is 2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide.

Molecular Properties

Compound Name2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide
PubChem CID133263059
Molecular FormulaC36H39BrFN3O5S
Molecular Weight724.69 g/mol
Exact Mass723.18
IUPAC Name2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide
SMILESCCOc1ccc(N(CC(=O)N(Cc2ccccc2F)C(Cc2ccccc2)C(=O)NC(C)(C)C)S(=O)(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C36H39BrFN3O5S/c1-5-46-30-19-17-29(18-20-30)41(47(44,45)31-21-15-28(37)16-22-31)25-34(42)40(24-27-13-9-10-14-32(27)38)33(35(43)39-36(2,3)4)23-26-11-7-6-8-12-26/h6-22,33H,5,23-25H2,1-4H3,(H,39,43)
InChIKeyOGYUNSNRGZJZJL-UHFFFAOYSA-N
XLogP6.74
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.69
LogP ≤ 56.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-tert-butyl-2-[[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 133263096
(2R)-2-[(4-bromophenyl)methyl-[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-tert-butyl-3-phenylpropanamide
CID 125088624
(2R)-2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 125065268
2-[(4-bromophenyl)methyl-[2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-tert-butyl-3-phenylpropanamide
CID 133196738
2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide
CID 133194025
(2R)-N-tert-butyl-2-[(2-chlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]-3-phenylpropanamide
CID 125109763
(2R)-2-[benzyl-[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]amino]-N-tert-butyl-3-phenylpropanamide
CID 125111410
N-tert-butyl-2-[(2-fluorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-3-phenylpropanamide
CID 133263056
(2R)-2-[[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 125051303
N-tert-butyl-2-[(2-fluorophenyl)methyl-[2-(N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 133263095
2-[[2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 132641952
2-[[2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-ethyl-3-phenylpropanamide
CID 132643680

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide?
The IUPAC name of 2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide (CID 133263059) is 2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide.
What is the SMILES notation for 2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide?
The canonical SMILES for 2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide is CCOc1ccc(N(CC(=O)N(Cc2ccccc2F)C(Cc2ccccc2)C(=O)NC(C)(C)C)S(=O)(=O)c2ccc(Br)cc2)cc1.
What is the InChIKey of 2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide?
The InChIKey is OGYUNSNRGZJZJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39BrFN3O5S/c1-5-46-30-19-17-29(18-20-30)41(47(44,45)31-21-15-28(37)16-22-31)25-34(42)40(24-27-13-9-10-14-32(27)38)33(35(43)39-36(2,3)4)23-26-11-7-6-8-12-26/h6-22,33H,5,23-25H2,1-4H3,(H,39,43).
What are the key properties of 2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide?
2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide has a molecular weight of 724.69 g/mol, XLogP of 6.74, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide is sourced from PubChem (CID 133263059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).