2-[[2-[N-(benzenesulfonyl)-3,4-dichloroanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide

C28H29Cl4N3O4S — CID 132757035

IUPAC2-[[2-[N-(benzenesulfonyl)-3,4-dichloroanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
SMILESCC(C)CNC(=O)C(C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C28H29Cl4N3O4S/c1-18(2)15-33-28(37)19(3)34(16-20-9-10-21(29)13-25(20)31)27(36)17-35(22-11-12-24(30)26(32)14-22)40(38,39)23-7-5-4-6-8-23/h4-14,18-19H,15-17H2,1-3H3,(H,33,37)
InChIKeyOHZURBFEPJCGID-UHFFFAOYSA-N
MW645.44 g/mol
LogP6.68
Rot. Bonds11

About 2-[[2-[N-(benzenesulfonyl)-3,4-dichloroanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide

2-[[2-[N-(benzenesulfonyl)-3,4-dichloroanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide (PubChem CID 132757035) has the molecular formula C28H29Cl4N3O4S and a molecular weight of 645.44 g/mol. Its IUPAC name is 2-[[2-[N-(benzenesulfonyl)-3,4-dichloroanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide.

Molecular Properties

Compound Name2-[[2-[N-(benzenesulfonyl)-3,4-dichloroanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
PubChem CID132757035
Molecular FormulaC28H29Cl4N3O4S
Molecular Weight645.44 g/mol
Exact Mass643.06
IUPAC Name2-[[2-[N-(benzenesulfonyl)-3,4-dichloroanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
SMILESCC(C)CNC(=O)C(C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C28H29Cl4N3O4S/c1-18(2)15-33-28(37)19(3)34(16-20-9-10-21(29)13-25(20)31)27(36)17-35(22-11-12-24(30)26(32)14-22)40(38,39)23-7-5-4-6-8-23/h4-14,18-19H,15-17H2,1-3H3,(H,33,37)
InChIKeyOHZURBFEPJCGID-UHFFFAOYSA-N
XLogP6.68
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.44
LogP ≤ 56.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[[2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 125075769
2-[[2-[N-(benzenesulfonyl)-2,5-dichloroanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 132752357
2-[(2,4-dichlorophenyl)methyl-[2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide
CID 132753485
(2R)-2-[[2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 125068586
2-[[2-[N-(benzenesulfonyl)-3-chloroanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 132752345
2-[[2-[N-(benzenesulfonyl)-3,4-dichloroanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 133211644
2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-propylpropanamide
CID 132694228
2-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-butylpropanamide
CID 132753660
2-[[2-[N-(benzenesulfonyl)-4-chloro-3-(trifluoromethyl)anilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 132756893
2-[(2,4-dichlorophenyl)methyl-[2-(4-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide
CID 132751970
(2S)-2-[[2-[N-(benzenesulfonyl)-3,4-dichloroanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide
CID 125094238
2-[[2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 132758691

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[N-(benzenesulfonyl)-3,4-dichloroanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide?
The IUPAC name of 2-[[2-[N-(benzenesulfonyl)-3,4-dichloroanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide (CID 132757035) is 2-[[2-[N-(benzenesulfonyl)-3,4-dichloroanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide.
What is the SMILES notation for 2-[[2-[N-(benzenesulfonyl)-3,4-dichloroanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide?
The canonical SMILES for 2-[[2-[N-(benzenesulfonyl)-3,4-dichloroanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide is CC(C)CNC(=O)C(C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[[2-[N-(benzenesulfonyl)-3,4-dichloroanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide?
The InChIKey is OHZURBFEPJCGID-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29Cl4N3O4S/c1-18(2)15-33-28(37)19(3)34(16-20-9-10-21(29)13-25(20)31)27(36)17-35(22-11-12-24(30)26(32)14-22)40(38,39)23-7-5-4-6-8-23/h4-14,18-19H,15-17H2,1-3H3,(H,33,37).
What are the key properties of 2-[[2-[N-(benzenesulfonyl)-3,4-dichloroanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide?
2-[[2-[N-(benzenesulfonyl)-3,4-dichloroanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide has a molecular weight of 645.44 g/mol, XLogP of 6.68, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[N-(benzenesulfonyl)-3,4-dichloroanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide is sourced from PubChem (CID 132757035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).