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

C33H33BrClN3O5S — CID 125054047

IUPAC(2R)-2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide
SMILESCCOc1ccc(N(CC(=O)N(Cc2ccccc2Cl)[C@H](Cc2ccccc2)C(=O)NC)S(=O)(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C33H33BrClN3O5S/c1-3-43-28-17-15-27(16-18-28)38(44(41,42)29-19-13-26(34)14-20-29)23-32(39)37(22-25-11-7-8-12-30(25)35)31(33(40)36-2)21-24-9-5-4-6-10-24/h4-20,31H,3,21-23H2,1-2H3,(H,36,40)/t31-/m1/s1
InChIKeyXKXSMKHZDKOYHT-WJOKGBTCSA-N
MW699.07 g/mol
LogP6.08
Rot. Bonds13

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

(2R)-2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide (PubChem CID 125054047) has the molecular formula C33H33BrClN3O5S and a molecular weight of 699.07 g/mol. Its IUPAC name is (2R)-2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide.

Molecular Properties

Compound Name(2R)-2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide
PubChem CID125054047
Molecular FormulaC33H33BrClN3O5S
Molecular Weight699.07 g/mol
Exact Mass697.10
IUPAC Name(2R)-2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide
SMILESCCOc1ccc(N(CC(=O)N(Cc2ccccc2Cl)[C@H](Cc2ccccc2)C(=O)NC)S(=O)(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C33H33BrClN3O5S/c1-3-43-28-17-15-27(16-18-28)38(44(41,42)29-19-13-26(34)14-20-29)23-32(39)37(22-25-11-7-8-12-30(25)35)31(33(40)36-2)21-24-9-5-4-6-10-24/h4-20,31H,3,21-23H2,1-2H3,(H,36,40)/t31-/m1/s1
InChIKeyXKXSMKHZDKOYHT-WJOKGBTCSA-N
XLogP6.08
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.07
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-[(2-chlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]amino]-N-methyl-3-phenylpropanamide
CID 125053983
(2S)-2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 100610084
(2R)-2-[(4-bromophenyl)methyl-[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-methyl-3-phenylpropanamide
CID 125054039
(2S)-2-[(2-chlorophenyl)methyl-[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]amino]-N-methyl-3-phenylpropanamide
CID 100694727
(2R)-2-[[2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 125050216
2-[(2-chlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]amino]-N-ethyl-3-phenylpropanamide
CID 132641364
(2R)-2-[(2,6-dichlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]amino]-N-methyl-3-phenylpropanamide
CID 125054451
2-[[2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 132641952
2-[[2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 132642260
2-[[2-[N-(benzenesulfonyl)-4-ethoxyanilino]acetyl]-benzylamino]-N-methyl-3-phenylpropanamide
CID 132632951
(2S)-2-[(2-chlorophenyl)methyl-[2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-methyl-3-phenylpropanamide
CID 100693769
2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide
CID 133194025

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide?
The IUPAC name of (2R)-2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide (CID 125054047) is (2R)-2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide.
What is the SMILES notation for (2R)-2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide?
The canonical SMILES for (2R)-2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide is CCOc1ccc(N(CC(=O)N(Cc2ccccc2Cl)[C@H](Cc2ccccc2)C(=O)NC)S(=O)(=O)c2ccc(Br)cc2)cc1.
What is the InChIKey of (2R)-2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide?
The InChIKey is XKXSMKHZDKOYHT-WJOKGBTCSA-N. The full InChI is InChI=1S/C33H33BrClN3O5S/c1-3-43-28-17-15-27(16-18-28)38(44(41,42)29-19-13-26(34)14-20-29)23-32(39)37(22-25-11-7-8-12-30(25)35)31(33(40)36-2)21-24-9-5-4-6-10-24/h4-20,31H,3,21-23H2,1-2H3,(H,36,40)/t31-/m1/s1.
What are the key properties of (2R)-2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide?
(2R)-2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide has a molecular weight of 699.07 g/mol, XLogP of 6.08, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide is sourced from PubChem (CID 125054047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).