(2R)-2-[[2-[N-(benzenesulfonyl)-2,5-dichloroanilino]acetyl]-[(3-methylphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide

C34H35Cl2N3O4S — CID 125065189

IUPAC(2R)-2-[[2-[N-(benzenesulfonyl)-2,5-dichloroanilino]acetyl]-[(3-methylphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
SMILESCc1cccc(CN(C(=O)CN(c2cc(Cl)ccc2Cl)S(=O)(=O)c2ccccc2)[C@H](Cc2ccccc2)C(=O)NC(C)C)c1
InChIInChI=1S/C34H35Cl2N3O4S/c1-24(2)37-34(41)32(20-26-12-6-4-7-13-26)38(22-27-14-10-11-25(3)19-27)33(40)23-39(31-21-28(35)17-18-30(31)36)44(42,43)29-15-8-5-9-16-29/h4-19,21,24,32H,20,22-23H2,1-3H3,(H,37,41)/t32-/m1/s1
InChIKeyCIJGEBHWCAOMDC-JGCGQSQUSA-N
MW652.64 g/mol
LogP6.66
Rot. Bonds12

About (2R)-2-[[2-[N-(benzenesulfonyl)-2,5-dichloroanilino]acetyl]-[(3-methylphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide

(2R)-2-[[2-[N-(benzenesulfonyl)-2,5-dichloroanilino]acetyl]-[(3-methylphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide (PubChem CID 125065189) has the molecular formula C34H35Cl2N3O4S and a molecular weight of 652.64 g/mol. Its IUPAC name is (2R)-2-[[2-[N-(benzenesulfonyl)-2,5-dichloroanilino]acetyl]-[(3-methylphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide.

Molecular Properties

Compound Name(2R)-2-[[2-[N-(benzenesulfonyl)-2,5-dichloroanilino]acetyl]-[(3-methylphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
PubChem CID125065189
Molecular FormulaC34H35Cl2N3O4S
Molecular Weight652.64 g/mol
Exact Mass651.17
IUPAC Name(2R)-2-[[2-[N-(benzenesulfonyl)-2,5-dichloroanilino]acetyl]-[(3-methylphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
SMILESCc1cccc(CN(C(=O)CN(c2cc(Cl)ccc2Cl)S(=O)(=O)c2ccccc2)[C@H](Cc2ccccc2)C(=O)NC(C)C)c1
InChIInChI=1S/C34H35Cl2N3O4S/c1-24(2)37-34(41)32(20-26-12-6-4-7-13-26)38(22-27-14-10-11-25(3)19-27)33(40)23-39(31-21-28(35)17-18-30(31)36)44(42,43)29-15-8-5-9-16-29/h4-19,21,24,32H,20,22-23H2,1-3H3,(H,37,41)/t32-/m1/s1
InChIKeyCIJGEBHWCAOMDC-JGCGQSQUSA-N
XLogP6.66
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.64
LogP ≤ 56.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-[N-(benzenesulfonyl)-2,5-dichloroanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 132694083
2-[[2-[N-(benzenesulfonyl)-2,5-dichloroanilino]acetyl]-[(3-methylphenyl)methyl]amino]-3-phenyl-N-propylpropanamide
CID 132643734
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(2,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 125112404
(2R)-2-[[2-(2,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 125065704
2-[[2-[N-(benzenesulfonyl)-4-chloroanilino]acetyl]-[(3-methylphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133195820
(2R)-2-[[2-(2,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 125064413
(2R)-2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 125069193
(2S)-2-[[2-[N-(benzenesulfonyl)-2,5-dichloroanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]-3-phenylpropanamide
CID 125109571
(2S)-2-[[2-[N-(benzenesulfonyl)-2,5-dichloroanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100510998
(2R)-2-[[2-[N-(benzenesulfonyl)-2-fluoroanilino]acetyl]-[(3-methylphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 125075577
(2R)-2-[[2-[N-(benzenesulfonyl)-2,5-dimethylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 125066142
(2R)-2-[[2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]acetyl]-[(3-methylphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 125074782

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-[N-(benzenesulfonyl)-2,5-dichloroanilino]acetyl]-[(3-methylphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide?
The IUPAC name of (2R)-2-[[2-[N-(benzenesulfonyl)-2,5-dichloroanilino]acetyl]-[(3-methylphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide (CID 125065189) is (2R)-2-[[2-[N-(benzenesulfonyl)-2,5-dichloroanilino]acetyl]-[(3-methylphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide.
What is the SMILES notation for (2R)-2-[[2-[N-(benzenesulfonyl)-2,5-dichloroanilino]acetyl]-[(3-methylphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide?
The canonical SMILES for (2R)-2-[[2-[N-(benzenesulfonyl)-2,5-dichloroanilino]acetyl]-[(3-methylphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide is Cc1cccc(CN(C(=O)CN(c2cc(Cl)ccc2Cl)S(=O)(=O)c2ccccc2)[C@H](Cc2ccccc2)C(=O)NC(C)C)c1.
What is the InChIKey of (2R)-2-[[2-[N-(benzenesulfonyl)-2,5-dichloroanilino]acetyl]-[(3-methylphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide?
The InChIKey is CIJGEBHWCAOMDC-JGCGQSQUSA-N. The full InChI is InChI=1S/C34H35Cl2N3O4S/c1-24(2)37-34(41)32(20-26-12-6-4-7-13-26)38(22-27-14-10-11-25(3)19-27)33(40)23-39(31-21-28(35)17-18-30(31)36)44(42,43)29-15-8-5-9-16-29/h4-19,21,24,32H,20,22-23H2,1-3H3,(H,37,41)/t32-/m1/s1.
What are the key properties of (2R)-2-[[2-[N-(benzenesulfonyl)-2,5-dichloroanilino]acetyl]-[(3-methylphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide?
(2R)-2-[[2-[N-(benzenesulfonyl)-2,5-dichloroanilino]acetyl]-[(3-methylphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide has a molecular weight of 652.64 g/mol, XLogP of 6.66, 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)-2,5-dichloroanilino]acetyl]-[(3-methylphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide is sourced from PubChem (CID 125065189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).