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

C14H11ClN2O4S — CID 696656

IUPACN-(1,3-benzodioxol-5-ylmethylideneamino)-4-chlorobenzenesulfonamide
SMILESO=S(=O)(NN=Cc1ccc2c(c1)OCO2)c1ccc(Cl)cc1
InChIInChI=1S/C14H11ClN2O4S/c15-11-2-4-12(5-3-11)22(18,19)17-16-8-10-1-6-13-14(7-10)21-9-20-13/h1-8,17H,9H2
InChIKeyBPIOJCNNAOQBHP-UHFFFAOYSA-N
MW338.77 g/mol
LogP2.38
Rot. Bonds4

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

N-(1,3-benzodioxol-5-ylmethylideneamino)-4-chlorobenzenesulfonamide (PubChem CID 696656) has the molecular formula C14H11ClN2O4S and a molecular weight of 338.77 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethylideneamino)-4-chlorobenzenesulfonamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethylideneamino)-4-chlorobenzenesulfonamide
PubChem CID696656
Molecular FormulaC14H11ClN2O4S
Molecular Weight338.77 g/mol
Exact Mass338.01
IUPAC NameN-(1,3-benzodioxol-5-ylmethylideneamino)-4-chlorobenzenesulfonamide
SMILESO=S(=O)(NN=Cc1ccc2c(c1)OCO2)c1ccc(Cl)cc1
InChIInChI=1S/C14H11ClN2O4S/c15-11-2-4-12(5-3-11)22(18,19)17-16-8-10-1-6-13-14(7-10)21-9-20-13/h1-8,17H,9H2
InChIKeyBPIOJCNNAOQBHP-UHFFFAOYSA-N
XLogP2.38
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.77
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-4-(2-methylpropyl)benzenesulfonamide
CID 6134050
4-chloro-N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]benzenesulfonamide
CID 1349898
4-chloro-N-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]benzenesulfonamide
CID 6894032
4-chloro-N-[(Z)-naphthalen-2-ylmethylideneamino]benzenesulfonamide
CID 5414863
N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-4-chlorobenzamide
CID 5404525
4-chloro-N-[(Z)-(4-hydroxyphenyl)methylideneamino]benzenesulfonamide
CID 136661321
N-[(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-4-methylbenzenesulfonamide
CID 1283271
4-chloro-N-[(3-fluorophenyl)methylideneamino]benzenesulfonamide
CID 874024
N-[4-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]phenyl]-4-chlorobenzenesulfonamide
CID 169494312
N-[2-[2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]-2-oxoethyl]-2-(4-chlorophenyl)acetamide
CID 5187406
4-chloro-N-[(4-propan-2-ylphenyl)methylideneamino]benzenesulfonamide
CID 5186427
N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2,4-dimethoxybenzenesulfonamide
CID 25237237

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethylideneamino)-4-chlorobenzenesulfonamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethylideneamino)-4-chlorobenzenesulfonamide (CID 696656) is N-(1,3-benzodioxol-5-ylmethylideneamino)-4-chlorobenzenesulfonamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethylideneamino)-4-chlorobenzenesulfonamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethylideneamino)-4-chlorobenzenesulfonamide is O=S(=O)(NN=Cc1ccc2c(c1)OCO2)c1ccc(Cl)cc1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethylideneamino)-4-chlorobenzenesulfonamide?
The InChIKey is BPIOJCNNAOQBHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClN2O4S/c15-11-2-4-12(5-3-11)22(18,19)17-16-8-10-1-6-13-14(7-10)21-9-20-13/h1-8,17H,9H2.
What are the key properties of N-(1,3-benzodioxol-5-ylmethylideneamino)-4-chlorobenzenesulfonamide?
N-(1,3-benzodioxol-5-ylmethylideneamino)-4-chlorobenzenesulfonamide has a molecular weight of 338.77 g/mol, XLogP of 2.38, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethylideneamino)-4-chlorobenzenesulfonamide is sourced from PubChem (CID 696656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).