N-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-N-benzyl-4-methylbenzenesulfonamide

C23H21NO4S — CID 15471008

IUPACN-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-N-benzyl-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(/C=C/c2ccc3c(c2)OCO3)Cc2ccccc2)cc1
InChIInChI=1S/C23H21NO4S/c1-18-7-10-21(11-8-18)29(25,26)24(16-20-5-3-2-4-6-20)14-13-19-9-12-22-23(15-19)28-17-27-22/h2-15H,16-17H2,1H3/b14-13+
InChIKeySEQTUSDJZYGQEO-BUHFOSPRSA-N
MW407.49 g/mol
LogP4.59
Rot. Bonds6

About N-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-N-benzyl-4-methylbenzenesulfonamide

N-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-N-benzyl-4-methylbenzenesulfonamide (PubChem CID 15471008) has the molecular formula C23H21NO4S and a molecular weight of 407.49 g/mol. Its IUPAC name is N-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-N-benzyl-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-N-benzyl-4-methylbenzenesulfonamide
PubChem CID15471008
Molecular FormulaC23H21NO4S
Molecular Weight407.49 g/mol
Exact Mass407.12
IUPAC NameN-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-N-benzyl-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(/C=C/c2ccc3c(c2)OCO3)Cc2ccccc2)cc1
InChIInChI=1S/C23H21NO4S/c1-18-7-10-21(11-8-18)29(25,26)24(16-20-5-3-2-4-6-20)14-13-19-9-12-22-23(15-19)28-17-27-22/h2-15H,16-17H2,1H3/b14-13+
InChIKeySEQTUSDJZYGQEO-BUHFOSPRSA-N
XLogP4.59
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.49
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-(3-phenylprop-1-enyl)-1,3-benzodioxole
CID 154074400
N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-4-methylbenzenesulfonamide
CID 17402358
N-benzyl-4-methyl-N-[(E)-2-tributylstannylethenyl]benzenesulfonamide
CID 177483616
(E)-2-(1,3-benzodioxol-5-yl)-N-[(4-methylphenyl)methyl]ethenesulfonamide
CID 1484581
(NZ)-N-(1,3-benzodioxol-5-ylmethylidene)-4-methylbenzenesulfonamide
CID 134998059
N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]benzamide
CID 43878926
N-benzyl-N-[(E)-3-[(E)-(4-bromophenyl)methylideneamino]oxyprop-1-enyl]-4-methylbenzenesulfonamide
CID 177432918
N-benzyl-N-[(2R)-1-hydroxypropan-2-yl]-1,3-benzodioxole-5-sulfonamide
CID 91511303
N-benzyl-N-[(1Z)-2-chlorobuta-1,3-dienyl]-4-methylbenzenesulfonamide
CID 134875223
N-benzyl-4-methyl-N-[(E)-4-(4-methylphenyl)but-3-en-1-ynyl]benzenesulfonamide
CID 135074869
5-[(Z)-2-bromoethenyl]-1,3-benzodioxole
CID 11310703
N-(1,3-benzodioxol-5-yl)-2-[(3-methylphenyl)methyl-(4-methylphenyl)sulfonylamino]acetamide
CID 126069698

Frequently Asked Questions

What is the IUPAC name of N-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-N-benzyl-4-methylbenzenesulfonamide?
The IUPAC name of N-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-N-benzyl-4-methylbenzenesulfonamide (CID 15471008) is N-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-N-benzyl-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-N-benzyl-4-methylbenzenesulfonamide?
The canonical SMILES for N-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-N-benzyl-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N(/C=C/c2ccc3c(c2)OCO3)Cc2ccccc2)cc1.
What is the InChIKey of N-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-N-benzyl-4-methylbenzenesulfonamide?
The InChIKey is SEQTUSDJZYGQEO-BUHFOSPRSA-N. The full InChI is InChI=1S/C23H21NO4S/c1-18-7-10-21(11-8-18)29(25,26)24(16-20-5-3-2-4-6-20)14-13-19-9-12-22-23(15-19)28-17-27-22/h2-15H,16-17H2,1H3/b14-13+.
What are the key properties of N-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-N-benzyl-4-methylbenzenesulfonamide?
N-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-N-benzyl-4-methylbenzenesulfonamide has a molecular weight of 407.49 g/mol, XLogP of 4.59, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-N-benzyl-4-methylbenzenesulfonamide is sourced from PubChem (CID 15471008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).