(2R)-2-[[2-[N-(benzenesulfonyl)-4-chloroanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide

C33H32Cl3N3O4S — CID 100529562

IUPAC(2R)-2-[[2-[N-(benzenesulfonyl)-4-chloroanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
SMILESCC(C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C33H32Cl3N3O4S/c1-23(2)37-33(41)31(19-24-9-5-3-6-10-24)38(21-25-13-14-27(35)20-30(25)36)32(40)22-39(28-17-15-26(34)16-18-28)44(42,43)29-11-7-4-8-12-29/h3-18,20,23,31H,19,21-22H2,1-2H3,(H,37,41)/t31-/m1/s1
InChIKeyBZIDNKLMXVCLMK-WJOKGBTCSA-N
MW673.06 g/mol
LogP7.01
Rot. Bonds12

About (2R)-2-[[2-[N-(benzenesulfonyl)-4-chloroanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide

(2R)-2-[[2-[N-(benzenesulfonyl)-4-chloroanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide (PubChem CID 100529562) has the molecular formula C33H32Cl3N3O4S and a molecular weight of 673.06 g/mol. Its IUPAC name is (2R)-2-[[2-[N-(benzenesulfonyl)-4-chloroanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide.

Molecular Properties

Compound Name(2R)-2-[[2-[N-(benzenesulfonyl)-4-chloroanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
PubChem CID100529562
Molecular FormulaC33H32Cl3N3O4S
Molecular Weight673.06 g/mol
Exact Mass671.12
IUPAC Name(2R)-2-[[2-[N-(benzenesulfonyl)-4-chloroanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
SMILESCC(C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C33H32Cl3N3O4S/c1-23(2)37-33(41)31(19-24-9-5-3-6-10-24)38(21-25-13-14-27(35)20-30(25)36)32(40)22-39(28-17-15-26(34)16-18-28)44(42,43)29-11-7-4-8-12-29/h3-18,20,23,31H,19,21-22H2,1-2H3,(H,37,41)/t31-/m1/s1
InChIKeyBZIDNKLMXVCLMK-WJOKGBTCSA-N
XLogP7.01
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.06
LogP ≤ 57.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133258032
(2S)-2-[[2-[N-(benzenesulfonyl)-3,5-dichloroanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100529730
(2R)-2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100529930
(2S)-2-[(2,4-dichlorophenyl)methyl-[2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100531208
(2S)-2-[[2-[N-(benzenesulfonyl)anilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]-3-phenylpropanamide
CID 125096628
(2S)-2-[[2-[N-(benzenesulfonyl)-4-chloroanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100507615
(2R)-2-[[2-[N-(benzenesulfonyl)-4-chloroanilino]acetyl]-[(2-methylphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 125076644
(2S)-2-[(2,4-dichlorophenyl)methyl-[2-(3,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100530112
(2S)-2-[(2,4-dichlorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100531301
(2R)-2-[(2,4-dichlorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 125074197
(2R)-2-[(2-chlorophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 125069592
(2R)-2-[[2-[N-(benzenesulfonyl)-3-methoxyanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 125070467

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-[N-(benzenesulfonyl)-4-chloroanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide?
The IUPAC name of (2R)-2-[[2-[N-(benzenesulfonyl)-4-chloroanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide (CID 100529562) is (2R)-2-[[2-[N-(benzenesulfonyl)-4-chloroanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide.
What is the SMILES notation for (2R)-2-[[2-[N-(benzenesulfonyl)-4-chloroanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide?
The canonical SMILES for (2R)-2-[[2-[N-(benzenesulfonyl)-4-chloroanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide is CC(C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of (2R)-2-[[2-[N-(benzenesulfonyl)-4-chloroanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide?
The InChIKey is BZIDNKLMXVCLMK-WJOKGBTCSA-N. The full InChI is InChI=1S/C33H32Cl3N3O4S/c1-23(2)37-33(41)31(19-24-9-5-3-6-10-24)38(21-25-13-14-27(35)20-30(25)36)32(40)22-39(28-17-15-26(34)16-18-28)44(42,43)29-11-7-4-8-12-29/h3-18,20,23,31H,19,21-22H2,1-2H3,(H,37,41)/t31-/m1/s1.
What are the key properties of (2R)-2-[[2-[N-(benzenesulfonyl)-4-chloroanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide?
(2R)-2-[[2-[N-(benzenesulfonyl)-4-chloroanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide has a molecular weight of 673.06 g/mol, XLogP of 7.01, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-[N-(benzenesulfonyl)-4-chloroanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide is sourced from PubChem (CID 100529562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).