2-[[2-[N-(benzenesulfonyl)-3,5-dichloroanilino]acetyl]-(2-phenylethyl)amino]-N-ethylbutanamide

C28H31Cl2N3O4S — CID 132692268

IUPAC2-[[2-[N-(benzenesulfonyl)-3,5-dichloroanilino]acetyl]-(2-phenylethyl)amino]-N-ethylbutanamide
SMILESCCNC(=O)C(CC)N(CCc1ccccc1)C(=O)CN(c1cc(Cl)cc(Cl)c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C28H31Cl2N3O4S/c1-3-26(28(35)31-4-2)32(16-15-21-11-7-5-8-12-21)27(34)20-33(24-18-22(29)17-23(30)19-24)38(36,37)25-13-9-6-10-14-25/h5-14,17-19,26H,3-4,15-16,20H2,1-2H3,(H,31,35)
InChIKeyFOMCYSVZGAHYFM-UHFFFAOYSA-N
MW576.55 g/mol
LogP5.17
Rot. Bonds12

About 2-[[2-[N-(benzenesulfonyl)-3,5-dichloroanilino]acetyl]-(2-phenylethyl)amino]-N-ethylbutanamide

2-[[2-[N-(benzenesulfonyl)-3,5-dichloroanilino]acetyl]-(2-phenylethyl)amino]-N-ethylbutanamide (PubChem CID 132692268) has the molecular formula C28H31Cl2N3O4S and a molecular weight of 576.55 g/mol. Its IUPAC name is 2-[[2-[N-(benzenesulfonyl)-3,5-dichloroanilino]acetyl]-(2-phenylethyl)amino]-N-ethylbutanamide.

Molecular Properties

Compound Name2-[[2-[N-(benzenesulfonyl)-3,5-dichloroanilino]acetyl]-(2-phenylethyl)amino]-N-ethylbutanamide
PubChem CID132692268
Molecular FormulaC28H31Cl2N3O4S
Molecular Weight576.55 g/mol
Exact Mass575.14
IUPAC Name2-[[2-[N-(benzenesulfonyl)-3,5-dichloroanilino]acetyl]-(2-phenylethyl)amino]-N-ethylbutanamide
SMILESCCNC(=O)C(CC)N(CCc1ccccc1)C(=O)CN(c1cc(Cl)cc(Cl)c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C28H31Cl2N3O4S/c1-3-26(28(35)31-4-2)32(16-15-21-11-7-5-8-12-21)27(34)20-33(24-18-22(29)17-23(30)19-24)38(36,37)25-13-9-6-10-14-25/h5-14,17-19,26H,3-4,15-16,20H2,1-2H3,(H,31,35)
InChIKeyFOMCYSVZGAHYFM-UHFFFAOYSA-N
XLogP5.17
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.55
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide
CID 132695639
2-[[2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-methylbutanamide
CID 132692261
2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]-(2-phenylethyl)amino]-N-ethylbutanamide
CID 132697734
2-[[2-(3-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-ethylbutanamide
CID 132691593
(2R)-2-[[2-[N-(benzenesulfonyl)-3,5-dichloroanilino]acetyl]-(2-phenylethyl)amino]-N-propylpropanamide
CID 100530640
N-tert-butyl-2-[[2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide
CID 132639013
2-[[2-[N-(benzenesulfonyl)-3,5-dichloroanilino]acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)propanamide
CID 132748186
2-[[2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-ethylbutanamide
CID 132691232
(2S)-2-[[2-(N-(4-chlorophenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide
CID 100632562
2-[[2-(4-chloro-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-ethylbutanamide
CID 132944695
(2R)-2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]acetyl]-(2-phenylethyl)amino]-N-propylbutanamide
CID 100628459
2-[[2-(2,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-ethylbutanamide
CID 132694068

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[N-(benzenesulfonyl)-3,5-dichloroanilino]acetyl]-(2-phenylethyl)amino]-N-ethylbutanamide?
The IUPAC name of 2-[[2-[N-(benzenesulfonyl)-3,5-dichloroanilino]acetyl]-(2-phenylethyl)amino]-N-ethylbutanamide (CID 132692268) is 2-[[2-[N-(benzenesulfonyl)-3,5-dichloroanilino]acetyl]-(2-phenylethyl)amino]-N-ethylbutanamide.
What is the SMILES notation for 2-[[2-[N-(benzenesulfonyl)-3,5-dichloroanilino]acetyl]-(2-phenylethyl)amino]-N-ethylbutanamide?
The canonical SMILES for 2-[[2-[N-(benzenesulfonyl)-3,5-dichloroanilino]acetyl]-(2-phenylethyl)amino]-N-ethylbutanamide is CCNC(=O)C(CC)N(CCc1ccccc1)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-phenylethyl)amino]-N-ethylbutanamide?
The InChIKey is FOMCYSVZGAHYFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31Cl2N3O4S/c1-3-26(28(35)31-4-2)32(16-15-21-11-7-5-8-12-21)27(34)20-33(24-18-22(29)17-23(30)19-24)38(36,37)25-13-9-6-10-14-25/h5-14,17-19,26H,3-4,15-16,20H2,1-2H3,(H,31,35).
What are the key properties of 2-[[2-[N-(benzenesulfonyl)-3,5-dichloroanilino]acetyl]-(2-phenylethyl)amino]-N-ethylbutanamide?
2-[[2-[N-(benzenesulfonyl)-3,5-dichloroanilino]acetyl]-(2-phenylethyl)amino]-N-ethylbutanamide has a molecular weight of 576.55 g/mol, XLogP of 5.17, 12 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-phenylethyl)amino]-N-ethylbutanamide is sourced from PubChem (CID 132692268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).