(2S)-2-[[2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide

C33H34BrN3O4S — CID 100667751

IUPAC(2S)-2-[[2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
SMILESCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CN(c1ccc(Br)cc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C33H34BrN3O4S/c1-24-13-19-30(20-14-24)42(40,41)37(29-17-15-28(34)16-18-29)23-32(38)36(22-27-12-8-7-9-25(27)2)31(33(39)35-3)21-26-10-5-4-6-11-26/h4-20,31H,21-23H2,1-3H3,(H,35,39)/t31-/m0/s1
InChIKeyWBRUPVBVZKIXFV-HKBQPEDESA-N
MW648.62 g/mol
LogP5.65
Rot. Bonds11

About (2S)-2-[[2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide

(2S)-2-[[2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide (PubChem CID 100667751) has the molecular formula C33H34BrN3O4S and a molecular weight of 648.62 g/mol. Its IUPAC name is (2S)-2-[[2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-2-[[2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
PubChem CID100667751
Molecular FormulaC33H34BrN3O4S
Molecular Weight648.62 g/mol
Exact Mass647.15
IUPAC Name(2S)-2-[[2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
SMILESCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CN(c1ccc(Br)cc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C33H34BrN3O4S/c1-24-13-19-30(20-14-24)42(40,41)37(29-17-15-28(34)16-18-29)23-32(38)36(22-27-12-8-7-9-25(27)2)31(33(39)35-3)21-26-10-5-4-6-11-26/h4-20,31H,21-23H2,1-3H3,(H,35,39)/t31-/m0/s1
InChIKeyWBRUPVBVZKIXFV-HKBQPEDESA-N
XLogP5.65
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.62
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[[2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 100667787
(2S)-N-methyl-2-[[2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 100669457
2-[[2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 132635127
2-[[2-(4-bromo-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 132630651
(2S)-2-[[2-[N-(benzenesulfonyl)-4-bromoanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 100742673
(2R)-2-[[2-(N-(4-fluorophenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 100670771
2-[[2-(N-(4-fluorophenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 132630793
2-[(4-bromophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-methyl-3-phenylpropanamide
CID 132644868
2-[[2-[N-(benzenesulfonyl)-4-methylanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-ethyl-3-phenylpropanamide
CID 132632648
(2S)-2-[[2-[N-(benzenesulfonyl)-4-bromoanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 100586239
(2S)-2-[[2-(2,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 100667528
(2S)-2-[(2-chlorophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-methyl-3-phenylpropanamide
CID 100696740

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide?
The IUPAC name of (2S)-2-[[2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide (CID 100667751) is (2S)-2-[[2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide.
What is the SMILES notation for (2S)-2-[[2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide?
The canonical SMILES for (2S)-2-[[2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide is CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CN(c1ccc(Br)cc1)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of (2S)-2-[[2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide?
The InChIKey is WBRUPVBVZKIXFV-HKBQPEDESA-N. The full InChI is InChI=1S/C33H34BrN3O4S/c1-24-13-19-30(20-14-24)42(40,41)37(29-17-15-28(34)16-18-29)23-32(38)36(22-27-12-8-7-9-25(27)2)31(33(39)35-3)21-26-10-5-4-6-11-26/h4-20,31H,21-23H2,1-3H3,(H,35,39)/t31-/m0/s1.
What are the key properties of (2S)-2-[[2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide?
(2S)-2-[[2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide has a molecular weight of 648.62 g/mol, XLogP of 5.65, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide is sourced from PubChem (CID 100667751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).