2-[(4-chlorophenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-prop-2-enylacetamide

C21H25ClN2O3S — CID 4105507

IUPAC2-[(4-chlorophenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-prop-2-enylacetamide
SMILESC=CCNC(=O)CN(Cc1ccc(Cl)cc1)S(=O)(=O)c1c(C)cc(C)cc1C
InChIInChI=1S/C21H25ClN2O3S/c1-5-10-23-20(25)14-24(13-18-6-8-19(22)9-7-18)28(26,27)21-16(3)11-15(2)12-17(21)4/h5-9,11-12H,1,10,13-14H2,2-4H3,(H,23,25)
InChIKeyPNAVWLBYLDMBDY-UHFFFAOYSA-N
MW420.96 g/mol
LogP3.76
Rot. Bonds8

About 2-[(4-chlorophenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-prop-2-enylacetamide

2-[(4-chlorophenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-prop-2-enylacetamide (PubChem CID 4105507) has the molecular formula C21H25ClN2O3S and a molecular weight of 420.96 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-prop-2-enylacetamide.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-prop-2-enylacetamide
PubChem CID4105507
Molecular FormulaC21H25ClN2O3S
Molecular Weight420.96 g/mol
Exact Mass420.13
IUPAC Name2-[(4-chlorophenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-prop-2-enylacetamide
SMILESC=CCNC(=O)CN(Cc1ccc(Cl)cc1)S(=O)(=O)c1c(C)cc(C)cc1C
InChIInChI=1S/C21H25ClN2O3S/c1-5-10-23-20(25)14-24(13-18-6-8-19(22)9-7-18)28(26,27)21-16(3)11-15(2)12-17(21)4/h5-9,11-12H,1,10,13-14H2,2-4H3,(H,23,25)
InChIKeyPNAVWLBYLDMBDY-UHFFFAOYSA-N
XLogP3.76
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.96
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-chlorophenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-(2-methylpropyl)acetamide
CID 4113243
2-[(4-chlorophenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-[(4-fluorophenyl)methyl]acetamide
CID 28546581
2-[(4-chlorophenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-phenylacetamide
CID 4228257
2-[(4-chlorophenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-[(3-methylphenyl)methyl]acetamide
CID 100795291
2-[(4-methylphenyl)methyl-(4-methylphenyl)sulfonylamino]-N-prop-2-enylacetamide
CID 2284883
2-[(4-chlorophenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-(2,6-dimethylphenyl)acetamide
CID 4185982
2-[4-[[2-[(4-chlorophenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetyl]amino]phenyl]acetamide
CID 100795313
2-[(4-chlorophenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-cyclopentylacetamide
CID 5177354
2-[(4-chlorophenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-(2-fluorophenyl)acetamide
CID 5044769
2-[(4-chlorophenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-(2,3,4-trifluorophenyl)acetamide
CID 28546584
2-[benzyl-(2,5-dimethylphenyl)sulfonylamino]-N-prop-2-enylacetamide
CID 100781833
2-[benzyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-ethylacetamide
CID 29431037

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-prop-2-enylacetamide?
The IUPAC name of 2-[(4-chlorophenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-prop-2-enylacetamide (CID 4105507) is 2-[(4-chlorophenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-prop-2-enylacetamide.
What is the SMILES notation for 2-[(4-chlorophenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-prop-2-enylacetamide?
The canonical SMILES for 2-[(4-chlorophenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-prop-2-enylacetamide is C=CCNC(=O)CN(Cc1ccc(Cl)cc1)S(=O)(=O)c1c(C)cc(C)cc1C.
What is the InChIKey of 2-[(4-chlorophenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-prop-2-enylacetamide?
The InChIKey is PNAVWLBYLDMBDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN2O3S/c1-5-10-23-20(25)14-24(13-18-6-8-19(22)9-7-18)28(26,27)21-16(3)11-15(2)12-17(21)4/h5-9,11-12H,1,10,13-14H2,2-4H3,(H,23,25).
What are the key properties of 2-[(4-chlorophenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-prop-2-enylacetamide?
2-[(4-chlorophenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-prop-2-enylacetamide has a molecular weight of 420.96 g/mol, XLogP of 3.76, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-prop-2-enylacetamide is sourced from PubChem (CID 4105507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).