2-[(2,6-dichlorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenyl-N-propylpropanamide

C34H35Cl2N3O4S — CID 133200617

IUPAC2-[(2,6-dichlorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenyl-N-propylpropanamide
SMILESCCCNC(=O)C(Cc1ccccc1)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C34H35Cl2N3O4S/c1-3-21-37-34(41)32(22-26-11-6-4-7-12-26)38(23-29-30(35)15-10-16-31(29)36)33(40)24-39(27-13-8-5-9-14-27)44(42,43)28-19-17-25(2)18-20-28/h4-20,32H,3,21-24H2,1-2H3,(H,37,41)
InChIKeyHERWGLUYSUBADD-UHFFFAOYSA-N
MW652.64 g/mol
LogP6.66
Rot. Bonds13

About 2-[(2,6-dichlorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenyl-N-propylpropanamide

2-[(2,6-dichlorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenyl-N-propylpropanamide (PubChem CID 133200617) has the molecular formula C34H35Cl2N3O4S and a molecular weight of 652.64 g/mol. Its IUPAC name is 2-[(2,6-dichlorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenyl-N-propylpropanamide.

Molecular Properties

Compound Name2-[(2,6-dichlorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenyl-N-propylpropanamide
PubChem CID133200617
Molecular FormulaC34H35Cl2N3O4S
Molecular Weight652.64 g/mol
Exact Mass651.17
IUPAC Name2-[(2,6-dichlorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenyl-N-propylpropanamide
SMILESCCCNC(=O)C(Cc1ccccc1)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C34H35Cl2N3O4S/c1-3-21-37-34(41)32(22-26-11-6-4-7-12-26)38(23-29-30(35)15-10-16-31(29)36)33(40)24-39(27-13-8-5-9-14-27)44(42,43)28-19-17-25(2)18-20-28/h4-20,32H,3,21-24H2,1-2H3,(H,37,41)
InChIKeyHERWGLUYSUBADD-UHFFFAOYSA-N
XLogP6.66
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
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-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide
CID 133200629
(2R)-N-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 100699498
2-[(2,6-dichlorophenyl)methyl-[2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenyl-N-propylpropanamide
CID 133200633
2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide
CID 133256245
(2S)-N-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 100699566
2-[[2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 133207427
N-butyl-2-[[2-(N-(4-chlorophenyl)sulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenylpropanamide
CID 133207521
2-[[2-(5-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide
CID 133200646
(2R)-2-[(2,6-dichlorophenyl)methyl-[2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propylbutanamide
CID 100597943
2-[[2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenyl-N-propylpropanamide
CID 132637629
N-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 133207432
2-[[2-[N-(benzenesulfonyl)-4-methylanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 132639902

Frequently Asked Questions

What is the IUPAC name of 2-[(2,6-dichlorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenyl-N-propylpropanamide?
The IUPAC name of 2-[(2,6-dichlorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenyl-N-propylpropanamide (CID 133200617) is 2-[(2,6-dichlorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenyl-N-propylpropanamide.
What is the SMILES notation for 2-[(2,6-dichlorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenyl-N-propylpropanamide?
The canonical SMILES for 2-[(2,6-dichlorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenyl-N-propylpropanamide is CCCNC(=O)C(Cc1ccccc1)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 2-[(2,6-dichlorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenyl-N-propylpropanamide?
The InChIKey is HERWGLUYSUBADD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35Cl2N3O4S/c1-3-21-37-34(41)32(22-26-11-6-4-7-12-26)38(23-29-30(35)15-10-16-31(29)36)33(40)24-39(27-13-8-5-9-14-27)44(42,43)28-19-17-25(2)18-20-28/h4-20,32H,3,21-24H2,1-2H3,(H,37,41).
What are the key properties of 2-[(2,6-dichlorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenyl-N-propylpropanamide?
2-[(2,6-dichlorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenyl-N-propylpropanamide has a molecular weight of 652.64 g/mol, XLogP of 6.66, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,6-dichlorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenyl-N-propylpropanamide is sourced from PubChem (CID 133200617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).