N-(1,3-benzodioxol-5-yl)-6-chloro-3-(4-methylphenyl)sulfonylchromen-2-imine

C23H16ClNO5S — CID 46255996

IUPACN-(1,3-benzodioxol-5-yl)-6-chloro-3-(4-methylphenyl)sulfonylchromen-2-imine
SMILESCc1ccc(S(=O)(=O)c2cc3cc(Cl)ccc3o/c2=N\c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C23H16ClNO5S/c1-14-2-6-18(7-3-14)31(26,27)22-11-15-10-16(24)4-8-19(15)30-23(22)25-17-5-9-20-21(12-17)29-13-28-20/h2-12H,13H2,1H3/b25-23-
InChIKeyJORKPGFYSJVYKQ-BZZOAKBMSA-N
MW453.90 g/mol
LogP5.19
Rot. Bonds3

About N-(1,3-benzodioxol-5-yl)-6-chloro-3-(4-methylphenyl)sulfonylchromen-2-imine

N-(1,3-benzodioxol-5-yl)-6-chloro-3-(4-methylphenyl)sulfonylchromen-2-imine (PubChem CID 46255996) has the molecular formula C23H16ClNO5S and a molecular weight of 453.90 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-6-chloro-3-(4-methylphenyl)sulfonylchromen-2-imine.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-6-chloro-3-(4-methylphenyl)sulfonylchromen-2-imine
PubChem CID46255996
Molecular FormulaC23H16ClNO5S
Molecular Weight453.90 g/mol
Exact Mass453.04
IUPAC NameN-(1,3-benzodioxol-5-yl)-6-chloro-3-(4-methylphenyl)sulfonylchromen-2-imine
SMILESCc1ccc(S(=O)(=O)c2cc3cc(Cl)ccc3o/c2=N\c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C23H16ClNO5S/c1-14-2-6-18(7-3-14)31(26,27)22-11-15-10-16(24)4-8-19(15)30-23(22)25-17-5-9-20-21(12-17)29-13-28-20/h2-12H,13H2,1H3/b25-23-
InChIKeyJORKPGFYSJVYKQ-BZZOAKBMSA-N
XLogP5.19
TPSA78.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.90
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-6-chloro-3-(4-methylphenyl)sulfonylchromen-2-imine?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-6-chloro-3-(4-methylphenyl)sulfonylchromen-2-imine (CID 46255996) is N-(1,3-benzodioxol-5-yl)-6-chloro-3-(4-methylphenyl)sulfonylchromen-2-imine.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-6-chloro-3-(4-methylphenyl)sulfonylchromen-2-imine?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-6-chloro-3-(4-methylphenyl)sulfonylchromen-2-imine is Cc1ccc(S(=O)(=O)c2cc3cc(Cl)ccc3o/c2=N\c2ccc3c(c2)OCO3)cc1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-6-chloro-3-(4-methylphenyl)sulfonylchromen-2-imine?
The InChIKey is JORKPGFYSJVYKQ-BZZOAKBMSA-N. The full InChI is InChI=1S/C23H16ClNO5S/c1-14-2-6-18(7-3-14)31(26,27)22-11-15-10-16(24)4-8-19(15)30-23(22)25-17-5-9-20-21(12-17)29-13-28-20/h2-12H,13H2,1H3/b25-23-.
What are the key properties of N-(1,3-benzodioxol-5-yl)-6-chloro-3-(4-methylphenyl)sulfonylchromen-2-imine?
N-(1,3-benzodioxol-5-yl)-6-chloro-3-(4-methylphenyl)sulfonylchromen-2-imine has a molecular weight of 453.90 g/mol, XLogP of 5.19, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-6-chloro-3-(4-methylphenyl)sulfonylchromen-2-imine is sourced from PubChem (CID 46255996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).