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

C29H33Cl2N3O4S — CID 132694068

IUPAC2-[[2-(2,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-ethylbutanamide
SMILESCCNC(=O)C(CC)N(CCc1ccccc1)C(=O)CN(c1cc(Cl)ccc1Cl)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C29H33Cl2N3O4S/c1-4-26(29(36)32-5-2)33(18-17-22-9-7-6-8-10-22)28(35)20-34(27-19-23(30)13-16-25(27)31)39(37,38)24-14-11-21(3)12-15-24/h6-16,19,26H,4-5,17-18,20H2,1-3H3,(H,32,36)
InChIKeyHBISNQWARMDWMM-UHFFFAOYSA-N
MW590.57 g/mol
LogP5.48
Rot. Bonds12

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

2-[[2-(2,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-ethylbutanamide (PubChem CID 132694068) 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]-(2-phenylethyl)amino]-N-ethylbutanamide.

Molecular Properties

Compound Name2-[[2-(2,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-ethylbutanamide
PubChem CID132694068
Molecular FormulaC29H33Cl2N3O4S
Molecular Weight590.57 g/mol
Exact Mass589.16
IUPAC Name2-[[2-(2,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-ethylbutanamide
SMILESCCNC(=O)C(CC)N(CCc1ccccc1)C(=O)CN(c1cc(Cl)ccc1Cl)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C29H33Cl2N3O4S/c1-4-26(29(36)32-5-2)33(18-17-22-9-7-6-8-10-22)28(35)20-34(27-19-23(30)13-16-25(27)31)39(37,38)24-14-11-21(3)12-15-24/h6-16,19,26H,4-5,17-18,20H2,1-3H3,(H,32,36)
InChIKeyHBISNQWARMDWMM-UHFFFAOYSA-N
XLogP5.48
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.57
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[[2-(2,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide
CID 100514111
(2R)-2-[[2-[N-(benzenesulfonyl)-2,5-dichloroanilino]acetyl]-(2-phenylethyl)amino]-N-propylbutanamide
CID 100635971
(2S)-2-[[2-[N-(benzenesulfonyl)-2,5-dichloroanilino]acetyl]-(2-phenylethyl)amino]-N-propylbutanamide
CID 100635981
2-[[2-(2,5-dichloro-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-ethylbutanamide
CID 132682082
2-[[2-(2,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-ethylbutanamide
CID 132694077
2-[[2-[N-(benzenesulfonyl)-2,5-dichloroanilino]acetyl]-(2-phenylethyl)amino]-N-propan-2-ylbutanamide
CID 132748173
(2R)-2-[[2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide
CID 100629911
2-[[2-(5-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propan-2-ylbutanamide
CID 132746593
N-butan-2-yl-2-[[2-(5-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide
CID 132749814
2-[[2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-ethylbutanamide
CID 132691232
2-[[2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide
CID 132695259
2-[[2-(2-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide
CID 132746536

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-ethylbutanamide?
The IUPAC name of 2-[[2-(2,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-ethylbutanamide (CID 132694068) is 2-[[2-(2,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-ethylbutanamide.
What is the SMILES notation for 2-[[2-(2,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-ethylbutanamide?
The canonical SMILES for 2-[[2-(2,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-ethylbutanamide is CCNC(=O)C(CC)N(CCc1ccccc1)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]-(2-phenylethyl)amino]-N-ethylbutanamide?
The InChIKey is HBISNQWARMDWMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33Cl2N3O4S/c1-4-26(29(36)32-5-2)33(18-17-22-9-7-6-8-10-22)28(35)20-34(27-19-23(30)13-16-25(27)31)39(37,38)24-14-11-21(3)12-15-24/h6-16,19,26H,4-5,17-18,20H2,1-3H3,(H,32,36).
What are the key properties of 2-[[2-(2,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-ethylbutanamide?
2-[[2-(2,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-ethylbutanamide has a molecular weight of 590.57 g/mol, XLogP of 5.48, 12 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]-(2-phenylethyl)amino]-N-ethylbutanamide is sourced from PubChem (CID 132694068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).