2-[[2-(2,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-ethylbutanamide

C29H33Cl2N3O4S — CID 132694077

IUPAC2-[[2-(2,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-ethylbutanamide
SMILESCCNC(=O)C(CC)N(Cc1ccc(C)cc1)C(=O)CN(c1cc(Cl)ccc1Cl)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C29H33Cl2N3O4S/c1-5-26(29(36)32-6-2)33(18-22-11-7-20(3)8-12-22)28(35)19-34(27-17-23(30)13-16-25(27)31)39(37,38)24-14-9-21(4)10-15-24/h7-17,26H,5-6,18-19H2,1-4H3,(H,32,36)
InChIKeySTLGWRXCFQKOQZ-UHFFFAOYSA-N
MW590.57 g/mol
LogP5.75
Rot. Bonds11

About 2-[[2-(2,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-ethylbutanamide

2-[[2-(2,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-ethylbutanamide (PubChem CID 132694077) has the molecular formula C29H33Cl2N3O4S and a molecular weight of 590.57 g/mol. Its IUPAC name is 2-[[2-(2,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-ethylbutanamide.

Molecular Properties

Compound Name2-[[2-(2,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-ethylbutanamide
PubChem CID132694077
Molecular FormulaC29H33Cl2N3O4S
Molecular Weight590.57 g/mol
Exact Mass589.16
IUPAC Name2-[[2-(2,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-ethylbutanamide
SMILESCCNC(=O)C(CC)N(Cc1ccc(C)cc1)C(=O)CN(c1cc(Cl)ccc1Cl)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C29H33Cl2N3O4S/c1-5-26(29(36)32-6-2)33(18-22-11-7-20(3)8-12-22)28(35)19-34(27-17-23(30)13-16-25(27)31)39(37,38)24-14-9-21(4)10-15-24/h7-17,26H,5-6,18-19H2,1-4H3,(H,32,36)
InChIKeySTLGWRXCFQKOQZ-UHFFFAOYSA-N
XLogP5.75
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.57
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-(2,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-ethylbutanamide
CID 132695838
(2S)-2-[[2-(2,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-propylbutanamide
CID 100582261
2-[(4-chlorophenyl)methyl-[2-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-ethylbutanamide
CID 132691359
(2S)-2-[[2-(5-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-propylbutanamide
CID 100558913
(2S)-2-[[2-(2,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 100507688
2-[[2-(2,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-ethylbutanamide
CID 132694068
2-[[2-(2,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-propylbutanamide
CID 132695629
2-[(4-chlorophenyl)methyl-[2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-ethylbutanamide
CID 132689069
N-butyl-2-[[2-(5-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]butanamide
CID 132753643
(2S)-2-[[2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-N-propylbutanamide
CID 100572703
2-[[2-(2,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenyl-N-propylpropanamide
CID 132645063
2-[[2-(5-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-N-ethylpropanamide
CID 132692344

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-ethylbutanamide?
The IUPAC name of 2-[[2-(2,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-ethylbutanamide (CID 132694077) is 2-[[2-(2,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-ethylbutanamide.
What is the SMILES notation for 2-[[2-(2,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-ethylbutanamide?
The canonical SMILES for 2-[[2-(2,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-ethylbutanamide is CCNC(=O)C(CC)N(Cc1ccc(C)cc1)C(=O)CN(c1cc(Cl)ccc1Cl)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 2-[[2-(2,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-ethylbutanamide?
The InChIKey is STLGWRXCFQKOQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33Cl2N3O4S/c1-5-26(29(36)32-6-2)33(18-22-11-7-20(3)8-12-22)28(35)19-34(27-17-23(30)13-16-25(27)31)39(37,38)24-14-9-21(4)10-15-24/h7-17,26H,5-6,18-19H2,1-4H3,(H,32,36).
What are the key properties of 2-[[2-(2,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-ethylbutanamide?
2-[[2-(2,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-ethylbutanamide has a molecular weight of 590.57 g/mol, XLogP of 5.75, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-ethylbutanamide is sourced from PubChem (CID 132694077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).