2-[[2-(4-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide

C29H32Cl3N3O4S — CID 133150521

IUPAC2-[[2-(4-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
SMILESCc1cc(Cl)ccc1N(CC(=O)N(Cc1ccc(Cl)cc1Cl)C(Cc1ccccc1)C(=O)NC(C)C)S(C)(=O)=O
InChIInChI=1S/C29H32Cl3N3O4S/c1-19(2)33-29(37)27(15-21-8-6-5-7-9-21)34(17-22-10-11-24(31)16-25(22)32)28(36)18-35(40(4,38)39)26-13-12-23(30)14-20(26)3/h5-14,16,19,27H,15,17-18H2,1-4H3,(H,33,37)
InChIKeyUAEYYDZIVXEEAN-UHFFFAOYSA-N
MW625.02 g/mol
LogP5.89
Rot. Bonds11

About 2-[[2-(4-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide

2-[[2-(4-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide (PubChem CID 133150521) has the molecular formula C29H32Cl3N3O4S and a molecular weight of 625.02 g/mol. Its IUPAC name is 2-[[2-(4-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide.

Molecular Properties

Compound Name2-[[2-(4-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
PubChem CID133150521
Molecular FormulaC29H32Cl3N3O4S
Molecular Weight625.02 g/mol
Exact Mass623.12
IUPAC Name2-[[2-(4-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
SMILESCc1cc(Cl)ccc1N(CC(=O)N(Cc1ccc(Cl)cc1Cl)C(Cc1ccccc1)C(=O)NC(C)C)S(C)(=O)=O
InChIInChI=1S/C29H32Cl3N3O4S/c1-19(2)33-29(37)27(15-21-8-6-5-7-9-21)34(17-22-10-11-24(31)16-25(22)32)28(36)18-35(40(4,38)39)26-13-12-23(30)14-20(26)3/h5-14,16,19,27H,15,17-18H2,1-4H3,(H,33,37)
InChIKeyUAEYYDZIVXEEAN-UHFFFAOYSA-N
XLogP5.89
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.02
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-(4-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133192466
(2R)-2-[[2-(2,4-dichloro-N-methylsulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100531830
(2R)-2-[benzyl-[2-(4-chloro-2-methyl-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 125064402
2-[[2-(4-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133262466
(2S)-2-[[2-(2-chloro-N-methylsulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100530597
2-[[2-(4-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133256689
(2S)-2-[(2,4-dichlorophenyl)methyl-[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100531076
(2R)-2-[(2,4-dichlorophenyl)methyl-[2-(2-ethyl-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 125065685
2-[[2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133158278
2-[[2-(4-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide
CID 133255660
(2R)-2-[(2,4-dichlorophenyl)methyl-[2-(2-fluoro-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100530840
(2S)-2-[(2,4-dichlorophenyl)methyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100533207

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide?
The IUPAC name of 2-[[2-(4-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide (CID 133150521) is 2-[[2-(4-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide.
What is the SMILES notation for 2-[[2-(4-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide?
The canonical SMILES for 2-[[2-(4-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide is Cc1cc(Cl)ccc1N(CC(=O)N(Cc1ccc(Cl)cc1Cl)C(Cc1ccccc1)C(=O)NC(C)C)S(C)(=O)=O.
What is the InChIKey of 2-[[2-(4-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide?
The InChIKey is UAEYYDZIVXEEAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32Cl3N3O4S/c1-19(2)33-29(37)27(15-21-8-6-5-7-9-21)34(17-22-10-11-24(31)16-25(22)32)28(36)18-35(40(4,38)39)26-13-12-23(30)14-20(26)3/h5-14,16,19,27H,15,17-18H2,1-4H3,(H,33,37).
What are the key properties of 2-[[2-(4-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide?
2-[[2-(4-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide has a molecular weight of 625.02 g/mol, XLogP of 5.89, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide is sourced from PubChem (CID 133150521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).