N-[4-(1,3-benzodioxol-5-ylamino)phenyl]benzenesulfonamide

C19H16N2O4S — CID 112989197

IUPACN-[4-(1,3-benzodioxol-5-ylamino)phenyl]benzenesulfonamide
SMILESO=S(=O)(Nc1ccc(Nc2ccc3c(c2)OCO3)cc1)c1ccccc1
InChIInChI=1S/C19H16N2O4S/c22-26(23,17-4-2-1-3-5-17)21-15-8-6-14(7-9-15)20-16-10-11-18-19(12-16)25-13-24-18/h1-12,20-21H,13H2
InChIKeyYLEZRFKFCJSLPU-UHFFFAOYSA-N
MW368.41 g/mol
LogP3.96
Rot. Bonds5

About N-[4-(1,3-benzodioxol-5-ylamino)phenyl]benzenesulfonamide

N-[4-(1,3-benzodioxol-5-ylamino)phenyl]benzenesulfonamide (PubChem CID 112989197) has the molecular formula C19H16N2O4S and a molecular weight of 368.41 g/mol. Its IUPAC name is N-[4-(1,3-benzodioxol-5-ylamino)phenyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[4-(1,3-benzodioxol-5-ylamino)phenyl]benzenesulfonamide
PubChem CID112989197
Molecular FormulaC19H16N2O4S
Molecular Weight368.41 g/mol
Exact Mass368.08
IUPAC NameN-[4-(1,3-benzodioxol-5-ylamino)phenyl]benzenesulfonamide
SMILESO=S(=O)(Nc1ccc(Nc2ccc3c(c2)OCO3)cc1)c1ccccc1
InChIInChI=1S/C19H16N2O4S/c22-26(23,17-4-2-1-3-5-17)21-15-8-6-14(7-9-15)20-16-10-11-18-19(12-16)25-13-24-18/h1-12,20-21H,13H2
InChIKeyYLEZRFKFCJSLPU-UHFFFAOYSA-N
XLogP3.96
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.41
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)phenyl]-3-methylbenzenesulfonamide
CID 112989275
N-(1,3-benzodioxol-5-yl)-4-fluorobenzenesulfonamide
CID 718546
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-benzodioxole-5-sulfonamide
CID 110776722
N-(1,3-benzodioxol-5-yl)-3,5-difluorobenzenesulfonamide
CID 26951283
N-(1,3-benzodioxol-5-yl)-2,3-dihydro-1H-indene-5-sulfonamide
CID 4827704
(Z)-N-(1,3-benzodioxol-5-yl)-2-phenylethenesulfonamide
CID 24867440
N-(1,3-benzodioxol-5-yl)-4-[(2-methylpropan-2-yl)oxy]benzenesulfonamide
CID 110757773
N-(1,3-benzodioxol-5-yl)-4-ethoxybenzenesulfonamide
CID 975650
4-(benzenesulfonamido)-N-phenylbenzenesulfonamide
CID 1333712
N-(1,3-benzodioxol-5-yl)-3-[(4-fluorophenyl)sulfamoyl]benzamide
CID 9313924
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-(phenylsulfamoyl)benzamide
CID 26712382
N-(1,3-benzodioxol-5-yl)-3-bromo-4-chlorobenzenesulfonamide
CID 106610854

Frequently Asked Questions

What is the IUPAC name of N-[4-(1,3-benzodioxol-5-ylamino)phenyl]benzenesulfonamide?
The IUPAC name of N-[4-(1,3-benzodioxol-5-ylamino)phenyl]benzenesulfonamide (CID 112989197) is N-[4-(1,3-benzodioxol-5-ylamino)phenyl]benzenesulfonamide.
What is the SMILES notation for N-[4-(1,3-benzodioxol-5-ylamino)phenyl]benzenesulfonamide?
The canonical SMILES for N-[4-(1,3-benzodioxol-5-ylamino)phenyl]benzenesulfonamide is O=S(=O)(Nc1ccc(Nc2ccc3c(c2)OCO3)cc1)c1ccccc1.
What is the InChIKey of N-[4-(1,3-benzodioxol-5-ylamino)phenyl]benzenesulfonamide?
The InChIKey is YLEZRFKFCJSLPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O4S/c22-26(23,17-4-2-1-3-5-17)21-15-8-6-14(7-9-15)20-16-10-11-18-19(12-16)25-13-24-18/h1-12,20-21H,13H2.
What are the key properties of N-[4-(1,3-benzodioxol-5-ylamino)phenyl]benzenesulfonamide?
N-[4-(1,3-benzodioxol-5-ylamino)phenyl]benzenesulfonamide has a molecular weight of 368.41 g/mol, XLogP of 3.96, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1,3-benzodioxol-5-ylamino)phenyl]benzenesulfonamide is sourced from PubChem (CID 112989197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).