2-[[2-[N-(benzenesulfonyl)-2,4-dichloroanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-tert-butylpropanamide

C28H29Cl4N3O4S — CID 132757089

IUPAC2-[[2-[N-(benzenesulfonyl)-2,4-dichloroanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-tert-butylpropanamide
SMILESCC(C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccc(Cl)cc1Cl)S(=O)(=O)c1ccccc1
InChIInChI=1S/C28H29Cl4N3O4S/c1-18(27(37)33-28(2,3)4)34(16-19-10-11-20(29)14-23(19)31)26(36)17-35(25-13-12-21(30)15-24(25)32)40(38,39)22-8-6-5-7-9-22/h5-15,18H,16-17H2,1-4H3,(H,33,37)
InChIKeyCVZLIDSTZFTJLY-UHFFFAOYSA-N
MW645.44 g/mol
LogP6.83
Rot. Bonds9

About 2-[[2-[N-(benzenesulfonyl)-2,4-dichloroanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-tert-butylpropanamide

2-[[2-[N-(benzenesulfonyl)-2,4-dichloroanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-tert-butylpropanamide (PubChem CID 132757089) has the molecular formula C28H29Cl4N3O4S and a molecular weight of 645.44 g/mol. Its IUPAC name is 2-[[2-[N-(benzenesulfonyl)-2,4-dichloroanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-tert-butylpropanamide.

Molecular Properties

Compound Name2-[[2-[N-(benzenesulfonyl)-2,4-dichloroanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-tert-butylpropanamide
PubChem CID132757089
Molecular FormulaC28H29Cl4N3O4S
Molecular Weight645.44 g/mol
Exact Mass643.06
IUPAC Name2-[[2-[N-(benzenesulfonyl)-2,4-dichloroanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-tert-butylpropanamide
SMILESCC(C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccc(Cl)cc1Cl)S(=O)(=O)c1ccccc1
InChIInChI=1S/C28H29Cl4N3O4S/c1-18(27(37)33-28(2,3)4)34(16-19-10-11-20(29)14-23(19)31)26(36)17-35(25-13-12-21(30)15-24(25)32)40(38,39)22-8-6-5-7-9-22/h5-15,18H,16-17H2,1-4H3,(H,33,37)
InChIKeyCVZLIDSTZFTJLY-UHFFFAOYSA-N
XLogP6.83
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.44
LogP ≤ 56.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-[N-(benzenesulfonyl)-2,4-dichloroanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-tert-butylpropanamide
CID 132752435
2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-tert-butylpropanamide
CID 132751459
N-tert-butyl-2-[(2,4-dichlorophenyl)methyl-[2-(2-ethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide
CID 132753723
(2R)-2-[[2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-tert-butylpropanamide
CID 125101168
N-tert-butyl-2-[[2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]propanamide
CID 132754811
N-tert-butyl-2-[[2-(2,3-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]propanamide
CID 132758185
(2R)-N-tert-butyl-2-[(2,4-dichlorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]propanamide
CID 125059800
2-[[2-[N-(benzenesulfonyl)-2-chloroanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-tert-butylpropanamide
CID 133145540
2-[[2-[N-(benzenesulfonyl)-2,4-dichloroanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 132698160
2-[[2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]acetyl]-benzylamino]-N-tert-butylpropanamide
CID 132739886
N-tert-butyl-2-[[2-(3-chloro-N-(4-chlorophenyl)sulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]propanamide
CID 132752418
(2R)-2-[[2-[N-(benzenesulfonyl)-2-chloroanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide
CID 100576954

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[N-(benzenesulfonyl)-2,4-dichloroanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-tert-butylpropanamide?
The IUPAC name of 2-[[2-[N-(benzenesulfonyl)-2,4-dichloroanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-tert-butylpropanamide (CID 132757089) is 2-[[2-[N-(benzenesulfonyl)-2,4-dichloroanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-tert-butylpropanamide.
What is the SMILES notation for 2-[[2-[N-(benzenesulfonyl)-2,4-dichloroanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-tert-butylpropanamide?
The canonical SMILES for 2-[[2-[N-(benzenesulfonyl)-2,4-dichloroanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-tert-butylpropanamide is CC(C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccc(Cl)cc1Cl)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[[2-[N-(benzenesulfonyl)-2,4-dichloroanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-tert-butylpropanamide?
The InChIKey is CVZLIDSTZFTJLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29Cl4N3O4S/c1-18(27(37)33-28(2,3)4)34(16-19-10-11-20(29)14-23(19)31)26(36)17-35(25-13-12-21(30)15-24(25)32)40(38,39)22-8-6-5-7-9-22/h5-15,18H,16-17H2,1-4H3,(H,33,37).
What are the key properties of 2-[[2-[N-(benzenesulfonyl)-2,4-dichloroanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-tert-butylpropanamide?
2-[[2-[N-(benzenesulfonyl)-2,4-dichloroanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-tert-butylpropanamide has a molecular weight of 645.44 g/mol, XLogP of 6.83, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[N-(benzenesulfonyl)-2,4-dichloroanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-tert-butylpropanamide is sourced from PubChem (CID 132757089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).