2-[[2-[N-(benzenesulfonyl)-2,3-dichloroanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide

C31H33Cl4N3O4S — CID 132646372

IUPAC2-[[2-[N-(benzenesulfonyl)-2,3-dichloroanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide
SMILESCCC(C(=O)NC1CCCCC1)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1cccc(Cl)c1Cl)S(=O)(=O)c1ccccc1
InChIInChI=1S/C31H33Cl4N3O4S/c1-2-27(31(40)36-21-11-5-3-6-12-21)37(19-23-24(32)15-9-16-25(23)33)29(39)20-38(28-18-10-17-26(34)30(28)35)43(41,42)22-13-7-4-8-14-22/h4,7-10,13-18,21,27H,2-3,5-6,11-12,19-20H2,1H3,(H,36,40)
InChIKeyUZBBILJUFIBGDK-UHFFFAOYSA-N
MW685.50 g/mol
LogP7.75
Rot. Bonds11

About 2-[[2-[N-(benzenesulfonyl)-2,3-dichloroanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide

2-[[2-[N-(benzenesulfonyl)-2,3-dichloroanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide (PubChem CID 132646372) has the molecular formula C31H33Cl4N3O4S and a molecular weight of 685.50 g/mol. Its IUPAC name is 2-[[2-[N-(benzenesulfonyl)-2,3-dichloroanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide.

Molecular Properties

Compound Name2-[[2-[N-(benzenesulfonyl)-2,3-dichloroanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide
PubChem CID132646372
Molecular FormulaC31H33Cl4N3O4S
Molecular Weight685.50 g/mol
Exact Mass683.09
IUPAC Name2-[[2-[N-(benzenesulfonyl)-2,3-dichloroanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide
SMILESCCC(C(=O)NC1CCCCC1)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1cccc(Cl)c1Cl)S(=O)(=O)c1ccccc1
InChIInChI=1S/C31H33Cl4N3O4S/c1-2-27(31(40)36-21-11-5-3-6-12-21)37(19-23-24(32)15-9-16-25(23)33)29(39)20-38(28-18-10-17-26(34)30(28)35)43(41,42)22-13-7-4-8-14-22/h4,7-10,13-18,21,27H,2-3,5-6,11-12,19-20H2,1H3,(H,36,40)
InChIKeyUZBBILJUFIBGDK-UHFFFAOYSA-N
XLogP7.75
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.50
LogP ≤ 57.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[[2-[N-(benzenesulfonyl)-2,3-dichloroanilino]acetyl]-benzylamino]-N-cyclohexylbutanamide
CID 100523433
2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 132640794
(2R)-2-[[2-[N-(benzenesulfonyl)-2,3-dichloroanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100557296
(2S)-2-[[2-[N-(benzenesulfonyl)-2,3-dimethylanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100585431
2-[[2-[N-(benzenesulfonyl)-2,3-dichloroanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 132646371
(2S)-2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100583339
2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 132642725
2-[[2-[N-(benzenesulfonyl)-4-fluoroanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 132641488
(2S)-2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100582921
(2S)-2-[[2-[N-(benzenesulfonyl)-4-fluoroanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100583260
2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclopentylbutanamide
CID 132647559
(2R)-2-[[2-(N-(4-chlorophenyl)sulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100585376

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[N-(benzenesulfonyl)-2,3-dichloroanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide?
The IUPAC name of 2-[[2-[N-(benzenesulfonyl)-2,3-dichloroanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide (CID 132646372) is 2-[[2-[N-(benzenesulfonyl)-2,3-dichloroanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide.
What is the SMILES notation for 2-[[2-[N-(benzenesulfonyl)-2,3-dichloroanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide?
The canonical SMILES for 2-[[2-[N-(benzenesulfonyl)-2,3-dichloroanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide is CCC(C(=O)NC1CCCCC1)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1cccc(Cl)c1Cl)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[[2-[N-(benzenesulfonyl)-2,3-dichloroanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide?
The InChIKey is UZBBILJUFIBGDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33Cl4N3O4S/c1-2-27(31(40)36-21-11-5-3-6-12-21)37(19-23-24(32)15-9-16-25(23)33)29(39)20-38(28-18-10-17-26(34)30(28)35)43(41,42)22-13-7-4-8-14-22/h4,7-10,13-18,21,27H,2-3,5-6,11-12,19-20H2,1H3,(H,36,40).
What are the key properties of 2-[[2-[N-(benzenesulfonyl)-2,3-dichloroanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide?
2-[[2-[N-(benzenesulfonyl)-2,3-dichloroanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide has a molecular weight of 685.50 g/mol, XLogP of 7.75, 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)-2,3-dichloroanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide is sourced from PubChem (CID 132646372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).