2-[[2-(N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide

C31H39N3O4S — CID 132738212

IUPAC2-[[2-(N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide
SMILESCCC(C(=O)NCC(C)C)N(CCc1ccccc1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C31H39N3O4S/c1-5-29(31(36)32-22-24(2)3)33(21-20-26-12-8-6-9-13-26)30(35)23-34(27-14-10-7-11-15-27)39(37,38)28-18-16-25(4)17-19-28/h6-19,24,29H,5,20-23H2,1-4H3,(H,32,36)
InChIKeyHKCCPFKRRDIYJU-UHFFFAOYSA-N
MW549.74 g/mol
LogP4.81
Rot. Bonds13

About 2-[[2-(N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide

2-[[2-(N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide (PubChem CID 132738212) has the molecular formula C31H39N3O4S and a molecular weight of 549.74 g/mol. Its IUPAC name is 2-[[2-(N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide.

Molecular Properties

Compound Name2-[[2-(N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide
PubChem CID132738212
Molecular FormulaC31H39N3O4S
Molecular Weight549.74 g/mol
Exact Mass549.27
IUPAC Name2-[[2-(N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide
SMILESCCC(C(=O)NCC(C)C)N(CCc1ccccc1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C31H39N3O4S/c1-5-29(31(36)32-22-24(2)3)33(21-20-26-12-8-6-9-13-26)30(35)23-34(27-14-10-7-11-15-27)39(37,38)28-18-16-25(4)17-19-28/h6-19,24,29H,5,20-23H2,1-4H3,(H,32,36)
InChIKeyHKCCPFKRRDIYJU-UHFFFAOYSA-N
XLogP4.81
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.74
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[[2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide
CID 100510679
(2S)-2-[[2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide
CID 100510574
2-[[2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide
CID 132749382
2-[[2-(N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)propanamide
CID 132734950
(2R)-2-[[2-(N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)propanamide
CID 125066574
2-[[2-(N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propan-2-ylbutanamide
CID 132734872
(2S)-2-[[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide
CID 100511910
(2R)-2-[[2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide
CID 100628978
2-[[2-(2-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide
CID 132746536
2-[[2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide
CID 132752141
2-[[2-[N-(benzenesulfonyl)anilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 132734897
2-[[2-[N-(benzenesulfonyl)-4-phenoxyanilino]acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide
CID 132755056

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide?
The IUPAC name of 2-[[2-(N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide (CID 132738212) is 2-[[2-(N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide.
What is the SMILES notation for 2-[[2-(N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide?
The canonical SMILES for 2-[[2-(N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide is CCC(C(=O)NCC(C)C)N(CCc1ccccc1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 2-[[2-(N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide?
The InChIKey is HKCCPFKRRDIYJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N3O4S/c1-5-29(31(36)32-22-24(2)3)33(21-20-26-12-8-6-9-13-26)30(35)23-34(27-14-10-7-11-15-27)39(37,38)28-18-16-25(4)17-19-28/h6-19,24,29H,5,20-23H2,1-4H3,(H,32,36).
What are the key properties of 2-[[2-(N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide?
2-[[2-(N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide has a molecular weight of 549.74 g/mol, XLogP of 4.81, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide is sourced from PubChem (CID 132738212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).