2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-methylbutanamide

C28H31Cl2N3O4S — CID 132692410

IUPAC2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-methylbutanamide
SMILESCCc1ccccc1N(CC(=O)N(Cc1c(Cl)cccc1Cl)C(CC)C(=O)NC)S(=O)(=O)c1ccccc1
InChIInChI=1S/C28H31Cl2N3O4S/c1-4-20-12-9-10-17-26(20)33(38(36,37)21-13-7-6-8-14-21)19-27(34)32(25(5-2)28(35)31-3)18-22-23(29)15-11-16-24(22)30/h6-17,25H,4-5,18-19H2,1-3H3,(H,31,35)
InChIKeySDIWJJKWENGLGO-UHFFFAOYSA-N
MW576.55 g/mol
LogP5.30
Rot. Bonds11

About 2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-methylbutanamide

2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-methylbutanamide (PubChem CID 132692410) has the molecular formula C28H31Cl2N3O4S and a molecular weight of 576.55 g/mol. Its IUPAC name is 2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-methylbutanamide.

Molecular Properties

Compound Name2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-methylbutanamide
PubChem CID132692410
Molecular FormulaC28H31Cl2N3O4S
Molecular Weight576.55 g/mol
Exact Mass575.14
IUPAC Name2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-methylbutanamide
SMILESCCc1ccccc1N(CC(=O)N(Cc1c(Cl)cccc1Cl)C(CC)C(=O)NC)S(=O)(=O)c1ccccc1
InChIInChI=1S/C28H31Cl2N3O4S/c1-4-20-12-9-10-17-26(20)33(38(36,37)21-13-7-6-8-14-21)19-27(34)32(25(5-2)28(35)31-3)18-22-23(29)15-11-16-24(22)30/h6-17,25H,4-5,18-19H2,1-3H3,(H,31,35)
InChIKeySDIWJJKWENGLGO-UHFFFAOYSA-N
XLogP5.30
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.55
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 125066811
(2R)-2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 125045378
2-[[2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-methylbutanamide
CID 132690017
(2R)-N-[(2R)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[2-(2-ethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]butanamide
CID 125098180
(2R)-2-[(2,6-dichlorophenyl)methyl-[2-(2-ethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-methylpropanamide
CID 125066232
2-[[2-[N-(benzenesulfonyl)-2-fluoroanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-methylbutanamide
CID 132684924
(2S)-2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-propylbutanamide
CID 100564512
2-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-methylbutanamide
CID 132692418
2-[[2-[N-(benzenesulfonyl)-2-fluoroanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-ethylbutanamide
CID 132692883
(2R)-2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide
CID 125101957
2-[[2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-methylbutanamide
CID 132695341
2-[[2-[N-(benzenesulfonyl)-2-fluoroanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-butan-2-ylbutanamide
CID 132752011

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-methylbutanamide?
The IUPAC name of 2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-methylbutanamide (CID 132692410) is 2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-methylbutanamide.
What is the SMILES notation for 2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-methylbutanamide?
The canonical SMILES for 2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-methylbutanamide is CCc1ccccc1N(CC(=O)N(Cc1c(Cl)cccc1Cl)C(CC)C(=O)NC)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-methylbutanamide?
The InChIKey is SDIWJJKWENGLGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31Cl2N3O4S/c1-4-20-12-9-10-17-26(20)33(38(36,37)21-13-7-6-8-14-21)19-27(34)32(25(5-2)28(35)31-3)18-22-23(29)15-11-16-24(22)30/h6-17,25H,4-5,18-19H2,1-3H3,(H,31,35).
What are the key properties of 2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-methylbutanamide?
2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-methylbutanamide has a molecular weight of 576.55 g/mol, XLogP of 5.30, 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-ethylanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-methylbutanamide is sourced from PubChem (CID 132692410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).