N-(1,3-benzodioxol-5-ylmethyl)-4-chlorobenzenesulfonamide

C14H12ClNO4S — CID 825686

IUPACN-(1,3-benzodioxol-5-ylmethyl)-4-chlorobenzenesulfonamide
SMILESO=S(=O)(NCc1ccc2c(c1)OCO2)c1ccc(Cl)cc1
InChIInChI=1S/C14H12ClNO4S/c15-11-2-4-12(5-3-11)21(17,18)16-8-10-1-6-13-14(7-10)20-9-19-13/h1-7,16H,8-9H2
InChIKeyPRNQYJABDVJICK-UHFFFAOYSA-N
MW325.77 g/mol
LogP2.55
Rot. Bonds4

About N-(1,3-benzodioxol-5-ylmethyl)-4-chlorobenzenesulfonamide

N-(1,3-benzodioxol-5-ylmethyl)-4-chlorobenzenesulfonamide (PubChem CID 825686) has the molecular formula C14H12ClNO4S and a molecular weight of 325.77 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-4-chlorobenzenesulfonamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-4-chlorobenzenesulfonamide
PubChem CID825686
Molecular FormulaC14H12ClNO4S
Molecular Weight325.77 g/mol
Exact Mass325.02
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-4-chlorobenzenesulfonamide
SMILESO=S(=O)(NCc1ccc2c(c1)OCO2)c1ccc(Cl)cc1
InChIInChI=1S/C14H12ClNO4S/c15-11-2-4-12(5-3-11)21(17,18)16-8-10-1-6-13-14(7-10)20-9-19-13/h1-7,16H,8-9H2
InChIKeyPRNQYJABDVJICK-UHFFFAOYSA-N
XLogP2.55
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.77
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-4-ethylbenzenesulfonamide
CID 3751192
4-N-(1,3-benzodioxol-5-ylmethyl)-1-N-[(4-fluorophenyl)methyl]benzene-1,4-disulfonamide
CID 1442161
N-(1,3-benzodioxol-5-ylmethyl)-4-[4-(1,3-benzodioxol-5-ylmethylsulfamoyl)phenoxy]benzenesulfonamide
CID 171432418
N-(1,3-benzodioxol-5-ylmethyl)-4-[2-[4-(1,3-benzodioxol-5-ylmethylsulfamoyl)phenyl]cyclopropyl]benzenesulfonamide
CID 171432447
N-[(3,4-difluorophenyl)methyl]-1,3-benzodioxole-5-sulfonamide
CID 110781069
N-(1,3-benzodioxol-5-ylmethyl)-4-butylbenzenesulfonamide
CID 19680671
4-(1,3-benzodioxol-5-ylmethylsulfamoyl)benzenesulfinic acid
CID 130460984
N-(1,3-benzodioxol-5-ylmethyl)-4-ethoxybenzenesulfonamide
CID 741468
N-(1,3-benzodioxol-5-ylmethyl)-4-hexylbenzenesulfonamide
CID 84556940
N-[4-(1,3-benzodioxol-5-ylmethylsulfamoyl)phenyl]-2-bromoacetamide
CID 57405329
N-[(4-ethylphenyl)methyl]-1,3-benzodioxole-5-sulfonamide
CID 110779544
N-[(4-aminophenyl)methyl]-1,3-benzodioxole-5-sulfonamide
CID 39439652

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-4-chlorobenzenesulfonamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-4-chlorobenzenesulfonamide (CID 825686) is N-(1,3-benzodioxol-5-ylmethyl)-4-chlorobenzenesulfonamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-4-chlorobenzenesulfonamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-4-chlorobenzenesulfonamide is O=S(=O)(NCc1ccc2c(c1)OCO2)c1ccc(Cl)cc1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-4-chlorobenzenesulfonamide?
The InChIKey is PRNQYJABDVJICK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClNO4S/c15-11-2-4-12(5-3-11)21(17,18)16-8-10-1-6-13-14(7-10)20-9-19-13/h1-7,16H,8-9H2.
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-4-chlorobenzenesulfonamide?
N-(1,3-benzodioxol-5-ylmethyl)-4-chlorobenzenesulfonamide has a molecular weight of 325.77 g/mol, XLogP of 2.55, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-4-chlorobenzenesulfonamide is sourced from PubChem (CID 825686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).