2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide

C35H37BrClN3O5S — CID 132647542

IUPAC2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide
SMILESCCCNC(=O)C(Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(OCC)cc1)S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C35H37BrClN3O5S/c1-3-22-38-35(42)33(23-26-8-6-5-7-9-26)39(24-27-10-14-29(37)15-11-27)34(41)25-40(30-16-18-31(19-17-30)45-4-2)46(43,44)32-20-12-28(36)13-21-32/h5-21,33H,3-4,22-25H2,1-2H3,(H,38,42)
InChIKeyUEWDNASQFSLIQB-UHFFFAOYSA-N
MW727.12 g/mol
LogP6.86
Rot. Bonds15

About 2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide

2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide (PubChem CID 132647542) has the molecular formula C35H37BrClN3O5S and a molecular weight of 727.12 g/mol. Its IUPAC name is 2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide.

Molecular Properties

Compound Name2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide
PubChem CID132647542
Molecular FormulaC35H37BrClN3O5S
Molecular Weight727.12 g/mol
Exact Mass725.13
IUPAC Name2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide
SMILESCCCNC(=O)C(Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(OCC)cc1)S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C35H37BrClN3O5S/c1-3-22-38-35(42)33(23-26-8-6-5-7-9-26)39(24-27-10-14-29(37)15-11-27)34(41)25-40(30-16-18-31(19-17-30)45-4-2)46(43,44)32-20-12-28(36)13-21-32/h5-21,33H,3-4,22-25H2,1-2H3,(H,38,42)
InChIKeyUEWDNASQFSLIQB-UHFFFAOYSA-N
XLogP6.86
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.12
LogP ≤ 56.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-[(4-bromophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-butyl-3-phenylpropanamide
CID 100675671
2-[[2-[N-(benzenesulfonyl)-4-ethoxyanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide
CID 132643203
(2R)-2-[(4-bromophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 125086958
2-[(4-bromophenyl)methyl-[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-3-phenyl-N-propylpropanamide
CID 132647277
2-[(4-bromophenyl)methyl-[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-ethyl-3-phenylpropanamide
CID 132647702
(2R)-2-[(4-bromophenyl)methyl-[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 125076960
(2R)-2-[(4-bromophenyl)methyl-[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-methyl-3-phenylpropanamide
CID 125054039
2-[[2-[N-(benzenesulfonyl)-4-ethoxyanilino]acetyl]-benzylamino]-3-phenyl-N-propylpropanamide
CID 132638014
2-[[2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenyl-N-propylpropanamide
CID 132642391
(2R)-2-[(4-bromophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonylanilino)acetyl]amino]-N-butyl-3-phenylpropanamide
CID 100675975
2-[[2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide
CID 133255686
2-[(4-bromophenyl)methyl-[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-N-ethyl-3-phenylpropanamide
CID 132646885

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide?
The IUPAC name of 2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide (CID 132647542) is 2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide.
What is the SMILES notation for 2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide?
The canonical SMILES for 2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide is CCCNC(=O)C(Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(OCC)cc1)S(=O)(=O)c1ccc(Br)cc1.
What is the InChIKey of 2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide?
The InChIKey is UEWDNASQFSLIQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37BrClN3O5S/c1-3-22-38-35(42)33(23-26-8-6-5-7-9-26)39(24-27-10-14-29(37)15-11-27)34(41)25-40(30-16-18-31(19-17-30)45-4-2)46(43,44)32-20-12-28(36)13-21-32/h5-21,33H,3-4,22-25H2,1-2H3,(H,38,42).
What are the key properties of 2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide?
2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide has a molecular weight of 727.12 g/mol, XLogP of 6.86, 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-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide is sourced from PubChem (CID 132647542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).