N-methyl-2-[[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]-(2-phenylethyl)amino]butanamide

C34H37N3O5S — CID 132695209

IUPACN-methyl-2-[[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]-(2-phenylethyl)amino]butanamide
SMILESCCC(C(=O)NC)N(CCc1ccccc1)C(=O)CN(c1ccc(Oc2ccccc2)cc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C34H37N3O5S/c1-4-32(34(39)35-3)36(24-23-27-11-7-5-8-12-27)33(38)25-37(43(40,41)31-21-15-26(2)16-22-31)28-17-19-30(20-18-28)42-29-13-9-6-10-14-29/h5-22,32H,4,23-25H2,1-3H3,(H,35,39)
InChIKeyPLKKTXXTQROPRZ-UHFFFAOYSA-N
MW599.75 g/mol
LogP5.58
Rot. Bonds13

About N-methyl-2-[[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]-(2-phenylethyl)amino]butanamide

N-methyl-2-[[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]-(2-phenylethyl)amino]butanamide (PubChem CID 132695209) has the molecular formula C34H37N3O5S and a molecular weight of 599.75 g/mol. Its IUPAC name is N-methyl-2-[[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]-(2-phenylethyl)amino]butanamide.

Molecular Properties

Compound NameN-methyl-2-[[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]-(2-phenylethyl)amino]butanamide
PubChem CID132695209
Molecular FormulaC34H37N3O5S
Molecular Weight599.75 g/mol
Exact Mass599.25
IUPAC NameN-methyl-2-[[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]-(2-phenylethyl)amino]butanamide
SMILESCCC(C(=O)NC)N(CCc1ccccc1)C(=O)CN(c1ccc(Oc2ccccc2)cc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C34H37N3O5S/c1-4-32(34(39)35-3)36(24-23-27-11-7-5-8-12-27)33(38)25-37(43(40,41)31-21-15-26(2)16-22-31)28-17-19-30(20-18-28)42-29-13-9-6-10-14-29/h5-22,32H,4,23-25H2,1-3H3,(H,35,39)
InChIKeyPLKKTXXTQROPRZ-UHFFFAOYSA-N
XLogP5.58
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.75
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]-(2-phenylethyl)amino]-N-propan-2-ylbutanamide
CID 132755044
2-[[2-[N-(benzenesulfonyl)-4-phenoxyanilino]acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide
CID 132755056
2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)acetyl]-(2-phenylethyl)amino]-N-methylbutanamide
CID 132690899
2-[[2-[N-(benzenesulfonyl)-4-phenoxyanilino]acetyl]-benzylamino]-N-methylbutanamide
CID 132691515
(2R)-2-[[2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide
CID 100628978
2-[[2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide
CID 132690560
2-[[2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-methylbutanamide
CID 132692261
2-[[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]-(2-phenylethyl)amino]-N-propan-2-ylbutanamide
CID 132745436
(2R)-2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-(2-phenylethyl)amino]-N-methylbutanamide
CID 125065966
2-[[2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-methylpropanamide
CID 132685721
2-[[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]-(2-phenylethyl)amino]-N-methylpropanamide
CID 132683607
N-cyclopentyl-2-[[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]-(2-phenylethyl)amino]butanamide
CID 132636673

Frequently Asked Questions

What is the IUPAC name of N-methyl-2-[[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]-(2-phenylethyl)amino]butanamide?
The IUPAC name of N-methyl-2-[[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]-(2-phenylethyl)amino]butanamide (CID 132695209) is N-methyl-2-[[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]-(2-phenylethyl)amino]butanamide.
What is the SMILES notation for N-methyl-2-[[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]-(2-phenylethyl)amino]butanamide?
The canonical SMILES for N-methyl-2-[[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]-(2-phenylethyl)amino]butanamide is CCC(C(=O)NC)N(CCc1ccccc1)C(=O)CN(c1ccc(Oc2ccccc2)cc1)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of N-methyl-2-[[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]-(2-phenylethyl)amino]butanamide?
The InChIKey is PLKKTXXTQROPRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37N3O5S/c1-4-32(34(39)35-3)36(24-23-27-11-7-5-8-12-27)33(38)25-37(43(40,41)31-21-15-26(2)16-22-31)28-17-19-30(20-18-28)42-29-13-9-6-10-14-29/h5-22,32H,4,23-25H2,1-3H3,(H,35,39).
What are the key properties of N-methyl-2-[[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]-(2-phenylethyl)amino]butanamide?
N-methyl-2-[[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]-(2-phenylethyl)amino]butanamide has a molecular weight of 599.75 g/mol, XLogP of 5.58, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-[[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]-(2-phenylethyl)amino]butanamide is sourced from PubChem (CID 132695209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).