2-[benzyl-(3,4-dimethoxyphenyl)sulfonylamino]-N-(hexan-2-ylideneamino)acetamide

C23H31N3O5S — CID 3130115

IUPAC2-[benzyl-(3,4-dimethoxyphenyl)sulfonylamino]-N-(hexan-2-ylideneamino)acetamide
SMILESCCCCC(C)=NNC(=O)CN(Cc1ccccc1)S(=O)(=O)c1ccc(OC)c(OC)c1
InChIInChI=1S/C23H31N3O5S/c1-5-6-10-18(2)24-25-23(27)17-26(16-19-11-8-7-9-12-19)32(28,29)20-13-14-21(30-3)22(15-20)31-4/h7-9,11-15H,5-6,10,16-17H2,1-4H3,(H,25,27)
InChIKeyQRPBTJFFXUFFGY-UHFFFAOYSA-N
MW461.58 g/mol
LogP3.58
Rot. Bonds12

About 2-[benzyl-(3,4-dimethoxyphenyl)sulfonylamino]-N-(hexan-2-ylideneamino)acetamide

2-[benzyl-(3,4-dimethoxyphenyl)sulfonylamino]-N-(hexan-2-ylideneamino)acetamide (PubChem CID 3130115) has the molecular formula C23H31N3O5S and a molecular weight of 461.58 g/mol. Its IUPAC name is 2-[benzyl-(3,4-dimethoxyphenyl)sulfonylamino]-N-(hexan-2-ylideneamino)acetamide.

Molecular Properties

Compound Name2-[benzyl-(3,4-dimethoxyphenyl)sulfonylamino]-N-(hexan-2-ylideneamino)acetamide
PubChem CID3130115
Molecular FormulaC23H31N3O5S
Molecular Weight461.58 g/mol
Exact Mass461.20
IUPAC Name2-[benzyl-(3,4-dimethoxyphenyl)sulfonylamino]-N-(hexan-2-ylideneamino)acetamide
SMILESCCCCC(C)=NNC(=O)CN(Cc1ccccc1)S(=O)(=O)c1ccc(OC)c(OC)c1
InChIInChI=1S/C23H31N3O5S/c1-5-6-10-18(2)24-25-23(27)17-26(16-19-11-8-7-9-12-19)32(28,29)20-13-14-21(30-3)22(15-20)31-4/h7-9,11-15H,5-6,10,16-17H2,1-4H3,(H,25,27)
InChIKeyQRPBTJFFXUFFGY-UHFFFAOYSA-N
XLogP3.58
TPSA97.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.58
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[benzyl-(3,4-dimethoxyphenyl)sulfonylamino]-N-butylacetamide
CID 126081614
2-[benzyl-(3,4-dimethoxyphenyl)sulfonylamino]-N-(2-phenylethyl)acetamide
CID 3117777
2-[benzyl-(3,4-dimethoxyphenyl)sulfonylamino]-N-[(Z)-(2,3,4-trimethoxyphenyl)methylideneamino]acetamide
CID 126126793
2-[benzyl-(3,4-dimethoxyphenyl)sulfonylamino]-N-[(1R)-1-(2-methoxyphenyl)ethyl]acetamide
CID 28544211
N-(4-butylphenyl)-2-[(3,4-dimethoxyphenyl)sulfonyl-(2-phenylethyl)amino]acetamide
CID 126395918
2-[benzyl-(3,4-dimethoxyphenyl)sulfonylamino]-N-[(Z)-(4-methoxy-3-nitrophenyl)methylideneamino]acetamide
CID 98093714
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-(4-methoxy-3-methylphenyl)sulfonylamino]-N-[(2-hydroxyphenyl)methylideneamino]acetamide
CID 3895821
2-[benzyl-(3,4-dimethoxyphenyl)sulfonylamino]-N-[(Z)-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylideneamino]acetamide
CID 98093625
2-[benzyl-(4-methoxy-3-methylphenyl)sulfonylamino]-N-[(2-chlorophenyl)methylideneamino]acetamide
CID 3901932
N-[5-[benzyl(hexadecyl)sulfamoyl]-2-methoxyphenyl]acetamide
CID 3629462

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-(3,4-dimethoxyphenyl)sulfonylamino]-N-(hexan-2-ylideneamino)acetamide?
The IUPAC name of 2-[benzyl-(3,4-dimethoxyphenyl)sulfonylamino]-N-(hexan-2-ylideneamino)acetamide (CID 3130115) is 2-[benzyl-(3,4-dimethoxyphenyl)sulfonylamino]-N-(hexan-2-ylideneamino)acetamide.
What is the SMILES notation for 2-[benzyl-(3,4-dimethoxyphenyl)sulfonylamino]-N-(hexan-2-ylideneamino)acetamide?
The canonical SMILES for 2-[benzyl-(3,4-dimethoxyphenyl)sulfonylamino]-N-(hexan-2-ylideneamino)acetamide is CCCCC(C)=NNC(=O)CN(Cc1ccccc1)S(=O)(=O)c1ccc(OC)c(OC)c1.
What is the InChIKey of 2-[benzyl-(3,4-dimethoxyphenyl)sulfonylamino]-N-(hexan-2-ylideneamino)acetamide?
The InChIKey is QRPBTJFFXUFFGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O5S/c1-5-6-10-18(2)24-25-23(27)17-26(16-19-11-8-7-9-12-19)32(28,29)20-13-14-21(30-3)22(15-20)31-4/h7-9,11-15H,5-6,10,16-17H2,1-4H3,(H,25,27).
What are the key properties of 2-[benzyl-(3,4-dimethoxyphenyl)sulfonylamino]-N-(hexan-2-ylideneamino)acetamide?
2-[benzyl-(3,4-dimethoxyphenyl)sulfonylamino]-N-(hexan-2-ylideneamino)acetamide has a molecular weight of 461.58 g/mol, XLogP of 3.58, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl-(3,4-dimethoxyphenyl)sulfonylamino]-N-(hexan-2-ylideneamino)acetamide is sourced from PubChem (CID 3130115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).