N-[4-chloro-2-[(2,6-difluorophenyl)methyl]phenyl]-N-(1-cyanoethyl)-2-methyl-1,3-benzodioxole-5-sulfonamide

C24H19ClF2N2O4S — CID 70328645

IUPACN-[4-chloro-2-[(2,6-difluorophenyl)methyl]phenyl]-N-(1-cyanoethyl)-2-methyl-1,3-benzodioxole-5-sulfonamide
SMILESCC1Oc2ccc(S(=O)(=O)N(c3ccc(Cl)cc3Cc3c(F)cccc3F)C(C)C#N)cc2O1
InChIInChI=1S/C24H19ClF2N2O4S/c1-14(13-28)29(34(30,31)18-7-9-23-24(12-18)33-15(2)32-23)22-8-6-17(25)10-16(22)11-19-20(26)4-3-5-21(19)27/h3-10,12,14-15H,11H2,1-2H3
InChIKeyQZRNZCREYLJHFG-UHFFFAOYSA-N
MW504.94 g/mol
LogP5.43
Rot. Bonds6

About N-[4-chloro-2-[(2,6-difluorophenyl)methyl]phenyl]-N-(1-cyanoethyl)-2-methyl-1,3-benzodioxole-5-sulfonamide

N-[4-chloro-2-[(2,6-difluorophenyl)methyl]phenyl]-N-(1-cyanoethyl)-2-methyl-1,3-benzodioxole-5-sulfonamide (PubChem CID 70328645) has the molecular formula C24H19ClF2N2O4S and a molecular weight of 504.94 g/mol. Its IUPAC name is N-[4-chloro-2-[(2,6-difluorophenyl)methyl]phenyl]-N-(1-cyanoethyl)-2-methyl-1,3-benzodioxole-5-sulfonamide.

Molecular Properties

Compound NameN-[4-chloro-2-[(2,6-difluorophenyl)methyl]phenyl]-N-(1-cyanoethyl)-2-methyl-1,3-benzodioxole-5-sulfonamide
PubChem CID70328645
Molecular FormulaC24H19ClF2N2O4S
Molecular Weight504.94 g/mol
Exact Mass504.07
IUPAC NameN-[4-chloro-2-[(2,6-difluorophenyl)methyl]phenyl]-N-(1-cyanoethyl)-2-methyl-1,3-benzodioxole-5-sulfonamide
SMILESCC1Oc2ccc(S(=O)(=O)N(c3ccc(Cl)cc3Cc3c(F)cccc3F)C(C)C#N)cc2O1
InChIInChI=1S/C24H19ClF2N2O4S/c1-14(13-28)29(34(30,31)18-7-9-23-24(12-18)33-15(2)32-23)22-8-6-17(25)10-16(22)11-19-20(26)4-3-5-21(19)27/h3-10,12,14-15H,11H2,1-2H3
InChIKeyQZRNZCREYLJHFG-UHFFFAOYSA-N
XLogP5.43
TPSA79.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.94
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-2-[(2,6-difluorophenyl)methyl]phenyl]-N-(1-cyanoethyl)-2-methyl-1,3-benzodioxole-5-sulfonamide?
The IUPAC name of N-[4-chloro-2-[(2,6-difluorophenyl)methyl]phenyl]-N-(1-cyanoethyl)-2-methyl-1,3-benzodioxole-5-sulfonamide (CID 70328645) is N-[4-chloro-2-[(2,6-difluorophenyl)methyl]phenyl]-N-(1-cyanoethyl)-2-methyl-1,3-benzodioxole-5-sulfonamide.
What is the SMILES notation for N-[4-chloro-2-[(2,6-difluorophenyl)methyl]phenyl]-N-(1-cyanoethyl)-2-methyl-1,3-benzodioxole-5-sulfonamide?
The canonical SMILES for N-[4-chloro-2-[(2,6-difluorophenyl)methyl]phenyl]-N-(1-cyanoethyl)-2-methyl-1,3-benzodioxole-5-sulfonamide is CC1Oc2ccc(S(=O)(=O)N(c3ccc(Cl)cc3Cc3c(F)cccc3F)C(C)C#N)cc2O1.
What is the InChIKey of N-[4-chloro-2-[(2,6-difluorophenyl)methyl]phenyl]-N-(1-cyanoethyl)-2-methyl-1,3-benzodioxole-5-sulfonamide?
The InChIKey is QZRNZCREYLJHFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClF2N2O4S/c1-14(13-28)29(34(30,31)18-7-9-23-24(12-18)33-15(2)32-23)22-8-6-17(25)10-16(22)11-19-20(26)4-3-5-21(19)27/h3-10,12,14-15H,11H2,1-2H3.
What are the key properties of N-[4-chloro-2-[(2,6-difluorophenyl)methyl]phenyl]-N-(1-cyanoethyl)-2-methyl-1,3-benzodioxole-5-sulfonamide?
N-[4-chloro-2-[(2,6-difluorophenyl)methyl]phenyl]-N-(1-cyanoethyl)-2-methyl-1,3-benzodioxole-5-sulfonamide has a molecular weight of 504.94 g/mol, XLogP of 5.43, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-2-[(2,6-difluorophenyl)methyl]phenyl]-N-(1-cyanoethyl)-2-methyl-1,3-benzodioxole-5-sulfonamide is sourced from PubChem (CID 70328645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).