3-[[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methylsulfamoyl]-N-prop-2-enylbenzamide

C22H28N2O4S — CID 86880808

IUPAC3-[[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methylsulfamoyl]-N-prop-2-enylbenzamide
SMILESC=CCNC(=O)c1cccc(S(=O)(=O)NCc2cccc(COC(C)(C)C)c2)c1
InChIInChI=1S/C22H28N2O4S/c1-5-12-23-21(25)19-10-7-11-20(14-19)29(26,27)24-15-17-8-6-9-18(13-17)16-28-22(2,3)4/h5-11,13-14,24H,1,12,15-16H2,2-4H3,(H,23,25)
InChIKeyNCUJZZTUBCIPPO-UHFFFAOYSA-N
MW416.54 g/mol
LogP3.40
Rot. Bonds9

About 3-[[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methylsulfamoyl]-N-prop-2-enylbenzamide

3-[[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methylsulfamoyl]-N-prop-2-enylbenzamide (PubChem CID 86880808) has the molecular formula C22H28N2O4S and a molecular weight of 416.54 g/mol. Its IUPAC name is 3-[[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methylsulfamoyl]-N-prop-2-enylbenzamide.

Molecular Properties

Compound Name3-[[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methylsulfamoyl]-N-prop-2-enylbenzamide
PubChem CID86880808
Molecular FormulaC22H28N2O4S
Molecular Weight416.54 g/mol
Exact Mass416.18
IUPAC Name3-[[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methylsulfamoyl]-N-prop-2-enylbenzamide
SMILESC=CCNC(=O)c1cccc(S(=O)(=O)NCc2cccc(COC(C)(C)C)c2)c1
InChIInChI=1S/C22H28N2O4S/c1-5-12-23-21(25)19-10-7-11-20(14-19)29(26,27)24-15-17-8-6-9-18(13-17)16-28-22(2,3)4/h5-11,13-14,24H,1,12,15-16H2,2-4H3,(H,23,25)
InChIKeyNCUJZZTUBCIPPO-UHFFFAOYSA-N
XLogP3.40
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.54
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(1,3-benzodioxol-5-ylmethylsulfamoyl)-N-prop-2-enylbenzamide
CID 31529071
3-[(2-methoxyphenyl)methylsulfamoyl]-N-prop-2-enylbenzamide
CID 94633826
3-[[2-methyl-2-(2-methylphenyl)propyl]sulfamoyl]-N-prop-2-enylbenzamide
CID 86879597
N-tert-butyl-3-(prop-2-enylsulfamoyl)benzamide
CID 47127688
N-(cyclopropylmethyl)-3-(prop-2-enylsulfamoyl)benzamide
CID 46541925
3-(prop-2-enylsulfamoyl)-N-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]benzamide
CID 55712157
N-(2-methoxyethyl)-3-[(3-methylphenyl)methylsulfamoyl]benzamide
CID 109063623
3-[(2,6-dimethylphenyl)sulfamoyl]-N-prop-2-enylbenzamide
CID 109062454
4-(benzylsulfamoyl)-N-prop-2-enylbenzamide
CID 109058425
N-[[3-(butanoylamino)phenyl]methyl]-3-(prop-2-enylsulfamoyl)benzamide
CID 55844311
3-acetyl-N-[[3-(phenylmethoxymethyl)phenyl]methyl]benzenesulfonamide
CID 39665559
5-(benzylsulfamoyl)-2-methyl-N-prop-2-enylbenzamide
CID 35154379

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methylsulfamoyl]-N-prop-2-enylbenzamide?
The IUPAC name of 3-[[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methylsulfamoyl]-N-prop-2-enylbenzamide (CID 86880808) is 3-[[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methylsulfamoyl]-N-prop-2-enylbenzamide.
What is the SMILES notation for 3-[[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methylsulfamoyl]-N-prop-2-enylbenzamide?
The canonical SMILES for 3-[[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methylsulfamoyl]-N-prop-2-enylbenzamide is C=CCNC(=O)c1cccc(S(=O)(=O)NCc2cccc(COC(C)(C)C)c2)c1.
What is the InChIKey of 3-[[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methylsulfamoyl]-N-prop-2-enylbenzamide?
The InChIKey is NCUJZZTUBCIPPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O4S/c1-5-12-23-21(25)19-10-7-11-20(14-19)29(26,27)24-15-17-8-6-9-18(13-17)16-28-22(2,3)4/h5-11,13-14,24H,1,12,15-16H2,2-4H3,(H,23,25).
What are the key properties of 3-[[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methylsulfamoyl]-N-prop-2-enylbenzamide?
3-[[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methylsulfamoyl]-N-prop-2-enylbenzamide has a molecular weight of 416.54 g/mol, XLogP of 3.40, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methylsulfamoyl]-N-prop-2-enylbenzamide is sourced from PubChem (CID 86880808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).