4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[1-(butylamino)-1-oxopropan-2-yl]-N-(2-phenylethyl)butanamide

C27H37N3O6S — CID 132733859

IUPAC4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[1-(butylamino)-1-oxopropan-2-yl]-N-(2-phenylethyl)butanamide
SMILESCCCCNC(=O)C(C)N(CCc1ccccc1)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O
InChIInChI=1S/C27H37N3O6S/c1-4-5-16-28-27(32)21(2)29(18-15-22-10-7-6-8-11-22)26(31)12-9-17-30(37(3,33)34)23-13-14-24-25(19-23)36-20-35-24/h6-8,10-11,13-14,19,21H,4-5,9,12,15-18,20H2,1-3H3,(H,28,32)
InChIKeyYHGKJSOAZSHSFB-UHFFFAOYSA-N
MW531.68 g/mol
LogP3.34
Rot. Bonds14

About 4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[1-(butylamino)-1-oxopropan-2-yl]-N-(2-phenylethyl)butanamide

4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[1-(butylamino)-1-oxopropan-2-yl]-N-(2-phenylethyl)butanamide (PubChem CID 132733859) has the molecular formula C27H37N3O6S and a molecular weight of 531.68 g/mol. Its IUPAC name is 4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[1-(butylamino)-1-oxopropan-2-yl]-N-(2-phenylethyl)butanamide.

Molecular Properties

Compound Name4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[1-(butylamino)-1-oxopropan-2-yl]-N-(2-phenylethyl)butanamide
PubChem CID132733859
Molecular FormulaC27H37N3O6S
Molecular Weight531.68 g/mol
Exact Mass531.24
IUPAC Name4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[1-(butylamino)-1-oxopropan-2-yl]-N-(2-phenylethyl)butanamide
SMILESCCCCNC(=O)C(C)N(CCc1ccccc1)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O
InChIInChI=1S/C27H37N3O6S/c1-4-5-16-28-27(32)21(2)29(18-15-22-10-7-6-8-11-22)26(31)12-9-17-30(37(3,33)34)23-13-14-24-25(19-23)36-20-35-24/h6-8,10-11,13-14,19,21H,4-5,9,12,15-18,20H2,1-3H3,(H,28,32)
InChIKeyYHGKJSOAZSHSFB-UHFFFAOYSA-N
XLogP3.34
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.68
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[(2S)-1-oxo-1-(propylamino)propan-2-yl]-N-(2-phenylethyl)butanamide
CID 100534197
2-[[2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetyl]-(2-phenylethyl)amino]-N-butylpropanamide
CID 132726361
2-[[2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetyl]-(2-phenylethyl)amino]-N-ethylpropanamide
CID 132943966
N-[1-(butylamino)-1-oxopropan-2-yl]-4-(4-methyl-N-methylsulfonylanilino)-N-(2-phenylethyl)butanamide
CID 132725781
(2S)-2-[4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]butanoyl-(2-phenylethyl)amino]-N-propylbutanamide
CID 100637426
4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3-methylphenyl)methyl]butanamide
CID 133153302
4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(4-chlorophenyl)methyl]butanamide
CID 133231633
(2S)-2-[4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]butanoyl-(2-phenylethyl)amino]-N-cyclohexylbutanamide
CID 100606256
2-[4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]butanoyl-(2-phenylethyl)amino]-N-ethylbutanamide
CID 132684852
4-(4-methyl-N-methylsulfonylanilino)-N-[(2S)-1-oxo-1-(propylamino)propan-2-yl]-N-(2-phenylethyl)butanamide
CID 100535412
2-[4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]butanoyl-[(2-chlorophenyl)methyl]amino]-N-butylbutanamide
CID 132742369
N-[(3-bromophenyl)methyl]-N-[(2S)-1-(butylamino)-1-oxopropan-2-yl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]butanamide
CID 100571692

Frequently Asked Questions

What is the IUPAC name of 4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[1-(butylamino)-1-oxopropan-2-yl]-N-(2-phenylethyl)butanamide?
The IUPAC name of 4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[1-(butylamino)-1-oxopropan-2-yl]-N-(2-phenylethyl)butanamide (CID 132733859) is 4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[1-(butylamino)-1-oxopropan-2-yl]-N-(2-phenylethyl)butanamide.
What is the SMILES notation for 4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[1-(butylamino)-1-oxopropan-2-yl]-N-(2-phenylethyl)butanamide?
The canonical SMILES for 4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[1-(butylamino)-1-oxopropan-2-yl]-N-(2-phenylethyl)butanamide is CCCCNC(=O)C(C)N(CCc1ccccc1)C(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O.
What is the InChIKey of 4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[1-(butylamino)-1-oxopropan-2-yl]-N-(2-phenylethyl)butanamide?
The InChIKey is YHGKJSOAZSHSFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N3O6S/c1-4-5-16-28-27(32)21(2)29(18-15-22-10-7-6-8-11-22)26(31)12-9-17-30(37(3,33)34)23-13-14-24-25(19-23)36-20-35-24/h6-8,10-11,13-14,19,21H,4-5,9,12,15-18,20H2,1-3H3,(H,28,32).
What are the key properties of 4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[1-(butylamino)-1-oxopropan-2-yl]-N-(2-phenylethyl)butanamide?
4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[1-(butylamino)-1-oxopropan-2-yl]-N-(2-phenylethyl)butanamide has a molecular weight of 531.68 g/mol, XLogP of 3.34, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[1-(butylamino)-1-oxopropan-2-yl]-N-(2-phenylethyl)butanamide is sourced from PubChem (CID 132733859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).