2-[benzyl-(3,4-dimethoxyphenyl)sulfonylamino]-N-butylacetamide

C21H28N2O5S — CID 126081614

IUPAC2-[benzyl-(3,4-dimethoxyphenyl)sulfonylamino]-N-butylacetamide
SMILESCCCCNC(=O)CN(Cc1ccccc1)S(=O)(=O)c1ccc(OC)c(OC)c1
InChIInChI=1S/C21H28N2O5S/c1-4-5-13-22-21(24)16-23(15-17-9-7-6-8-10-17)29(25,26)18-11-12-19(27-2)20(14-18)28-3/h6-12,14H,4-5,13,15-16H2,1-3H3,(H,22,24)
InChIKeyXWAHWHHVZCBQCM-UHFFFAOYSA-N
MW420.53 g/mol
LogP2.81
Rot. Bonds11

About 2-[benzyl-(3,4-dimethoxyphenyl)sulfonylamino]-N-butylacetamide

2-[benzyl-(3,4-dimethoxyphenyl)sulfonylamino]-N-butylacetamide (PubChem CID 126081614) has the molecular formula C21H28N2O5S and a molecular weight of 420.53 g/mol. Its IUPAC name is 2-[benzyl-(3,4-dimethoxyphenyl)sulfonylamino]-N-butylacetamide.

Molecular Properties

Compound Name2-[benzyl-(3,4-dimethoxyphenyl)sulfonylamino]-N-butylacetamide
PubChem CID126081614
Molecular FormulaC21H28N2O5S
Molecular Weight420.53 g/mol
Exact Mass420.17
IUPAC Name2-[benzyl-(3,4-dimethoxyphenyl)sulfonylamino]-N-butylacetamide
SMILESCCCCNC(=O)CN(Cc1ccccc1)S(=O)(=O)c1ccc(OC)c(OC)c1
InChIInChI=1S/C21H28N2O5S/c1-4-5-13-22-21(24)16-23(15-17-9-7-6-8-10-17)29(25,26)18-11-12-19(27-2)20(14-18)28-3/h6-12,14H,4-5,13,15-16H2,1-3H3,(H,22,24)
InChIKeyXWAHWHHVZCBQCM-UHFFFAOYSA-N
XLogP2.81
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.53
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[benzyl-(3,4-dimethoxyphenyl)sulfonylamino]-N-(2-phenylethyl)acetamide
CID 3117777
2-[benzyl-(3,4-dimethoxyphenyl)sulfonylamino]-N-(hexan-2-ylideneamino)acetamide
CID 3130115
2-[benzyl-(4-methylphenyl)sulfonylamino]-N-butylacetamide
CID 126067032
2-[benzyl-(4-bromophenyl)sulfonylamino]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 2264008
2-[benzyl-(4-bromophenyl)sulfonylamino]-N-pentylacetamide
CID 2204806
2-[benzyl-(3,4-dimethoxyphenyl)sulfonylamino]-N-[(1R)-1-(2-methoxyphenyl)ethyl]acetamide
CID 28544211
2-[benzenesulfonyl-[(4-bromophenyl)methyl]amino]-N-butylacetamide
CID 126066266
2-[benzyl-(3,4-dimethoxyphenyl)sulfonylamino]-N-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]acetamide
CID 100791310
2-[benzyl-(3,4-dimethoxyphenyl)sulfonylamino]-N-methyl-N-phenylacetamide
CID 100791349
2-[benzyl-(3,4-dimethoxyphenyl)sulfonylamino]-N-[(1R)-1-(2,4,5-trimethylphenyl)ethyl]acetamide
CID 30401079
2-[benzyl-(3,4-dimethoxyphenyl)sulfonylamino]-N-[(Z)-(2,3,4-trimethoxyphenyl)methylideneamino]acetamide
CID 126126793
2-[benzyl-(2-methoxy-5-methylphenyl)sulfonylamino]-N-(3-hydroxypropyl)acetamide
CID 3979664

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-(3,4-dimethoxyphenyl)sulfonylamino]-N-butylacetamide?
The IUPAC name of 2-[benzyl-(3,4-dimethoxyphenyl)sulfonylamino]-N-butylacetamide (CID 126081614) is 2-[benzyl-(3,4-dimethoxyphenyl)sulfonylamino]-N-butylacetamide.
What is the SMILES notation for 2-[benzyl-(3,4-dimethoxyphenyl)sulfonylamino]-N-butylacetamide?
The canonical SMILES for 2-[benzyl-(3,4-dimethoxyphenyl)sulfonylamino]-N-butylacetamide is CCCCNC(=O)CN(Cc1ccccc1)S(=O)(=O)c1ccc(OC)c(OC)c1.
What is the InChIKey of 2-[benzyl-(3,4-dimethoxyphenyl)sulfonylamino]-N-butylacetamide?
The InChIKey is XWAHWHHVZCBQCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O5S/c1-4-5-13-22-21(24)16-23(15-17-9-7-6-8-10-17)29(25,26)18-11-12-19(27-2)20(14-18)28-3/h6-12,14H,4-5,13,15-16H2,1-3H3,(H,22,24).
What are the key properties of 2-[benzyl-(3,4-dimethoxyphenyl)sulfonylamino]-N-butylacetamide?
2-[benzyl-(3,4-dimethoxyphenyl)sulfonylamino]-N-butylacetamide has a molecular weight of 420.53 g/mol, XLogP of 2.81, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl-(3,4-dimethoxyphenyl)sulfonylamino]-N-butylacetamide is sourced from PubChem (CID 126081614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).