2-[[2-[N-(benzenesulfonyl)-3,5-dichloroanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-tert-butylbutanamide

C29H32Cl3N3O4S — CID 132754823

IUPAC2-[[2-[N-(benzenesulfonyl)-3,5-dichloroanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-tert-butylbutanamide
SMILESCCC(C(=O)NC(C)(C)C)N(Cc1ccccc1Cl)C(=O)CN(c1cc(Cl)cc(Cl)c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C29H32Cl3N3O4S/c1-5-26(28(37)33-29(2,3)4)34(18-20-11-9-10-14-25(20)32)27(36)19-35(23-16-21(30)15-22(31)17-23)40(38,39)24-12-7-6-8-13-24/h6-17,26H,5,18-19H2,1-4H3,(H,33,37)
InChIKeyFUXOYYTYSSCFON-UHFFFAOYSA-N
MW625.02 g/mol
LogP6.56
Rot. Bonds10

About 2-[[2-[N-(benzenesulfonyl)-3,5-dichloroanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-tert-butylbutanamide

2-[[2-[N-(benzenesulfonyl)-3,5-dichloroanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-tert-butylbutanamide (PubChem CID 132754823) has the molecular formula C29H32Cl3N3O4S and a molecular weight of 625.02 g/mol. Its IUPAC name is 2-[[2-[N-(benzenesulfonyl)-3,5-dichloroanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-tert-butylbutanamide.

Molecular Properties

Compound Name2-[[2-[N-(benzenesulfonyl)-3,5-dichloroanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-tert-butylbutanamide
PubChem CID132754823
Molecular FormulaC29H32Cl3N3O4S
Molecular Weight625.02 g/mol
Exact Mass623.12
IUPAC Name2-[[2-[N-(benzenesulfonyl)-3,5-dichloroanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-tert-butylbutanamide
SMILESCCC(C(=O)NC(C)(C)C)N(Cc1ccccc1Cl)C(=O)CN(c1cc(Cl)cc(Cl)c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C29H32Cl3N3O4S/c1-5-26(28(37)33-29(2,3)4)34(18-20-11-9-10-14-25(20)32)27(36)19-35(23-16-21(30)15-22(31)17-23)40(38,39)24-12-7-6-8-13-24/h6-17,26H,5,18-19H2,1-4H3,(H,33,37)
InChIKeyFUXOYYTYSSCFON-UHFFFAOYSA-N
XLogP6.56
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.02
LogP ≤ 56.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-[N-(benzenesulfonyl)-3-chloroanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-tert-butylbutanamide
CID 132748460
2-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-tert-butylbutanamide
CID 132746903
2-[[2-[N-(benzenesulfonyl)-4-bromoanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-tert-butylbutanamide
CID 132755992
2-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-tert-butylbutanamide
CID 132749892
N-tert-butyl-2-[(2-chlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]amino]butanamide
CID 132750435
N-tert-butyl-2-[[2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]butanamide
CID 132645637
2-[[2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-tert-butylbutanamide
CID 132756823
(2R)-2-[[2-[N-(benzenesulfonyl)-4-ethoxyanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-tert-butylbutanamide
CID 125055815
(2R)-2-[[2-[N-(benzenesulfonyl)-3,5-dichloroanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-propylbutanamide
CID 100584550
2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-tert-butylbutanamide
CID 132741743
2-[[2-[N-(benzenesulfonyl)anilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-tert-butylbutanamide
CID 132739982
2-[[2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-tert-butylbutanamide
CID 132753214

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[N-(benzenesulfonyl)-3,5-dichloroanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-tert-butylbutanamide?
The IUPAC name of 2-[[2-[N-(benzenesulfonyl)-3,5-dichloroanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-tert-butylbutanamide (CID 132754823) is 2-[[2-[N-(benzenesulfonyl)-3,5-dichloroanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-tert-butylbutanamide.
What is the SMILES notation for 2-[[2-[N-(benzenesulfonyl)-3,5-dichloroanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-tert-butylbutanamide?
The canonical SMILES for 2-[[2-[N-(benzenesulfonyl)-3,5-dichloroanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-tert-butylbutanamide is CCC(C(=O)NC(C)(C)C)N(Cc1ccccc1Cl)C(=O)CN(c1cc(Cl)cc(Cl)c1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[[2-[N-(benzenesulfonyl)-3,5-dichloroanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-tert-butylbutanamide?
The InChIKey is FUXOYYTYSSCFON-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32Cl3N3O4S/c1-5-26(28(37)33-29(2,3)4)34(18-20-11-9-10-14-25(20)32)27(36)19-35(23-16-21(30)15-22(31)17-23)40(38,39)24-12-7-6-8-13-24/h6-17,26H,5,18-19H2,1-4H3,(H,33,37).
What are the key properties of 2-[[2-[N-(benzenesulfonyl)-3,5-dichloroanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-tert-butylbutanamide?
2-[[2-[N-(benzenesulfonyl)-3,5-dichloroanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-tert-butylbutanamide has a molecular weight of 625.02 g/mol, XLogP of 6.56, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[N-(benzenesulfonyl)-3,5-dichloroanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-tert-butylbutanamide is sourced from PubChem (CID 132754823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).