N-benzyl-4-(3-chloro-2-cyanophenoxy)-N-methylbenzenesulfonamide

C21H17ClN2O3S — CID 2804743

IUPACN-benzyl-4-(3-chloro-2-cyanophenoxy)-N-methylbenzenesulfonamide
SMILESCN(Cc1ccccc1)S(=O)(=O)c1ccc(Oc2cccc(Cl)c2C#N)cc1
InChIInChI=1S/C21H17ClN2O3S/c1-24(15-16-6-3-2-4-7-16)28(25,26)18-12-10-17(11-13-18)27-21-9-5-8-20(22)19(21)14-23/h2-13H,15H2,1H3
InChIKeyFZDNUAJUNQNBJK-UHFFFAOYSA-N
MW412.90 g/mol
LogP4.82
Rot. Bonds6

About N-benzyl-4-(3-chloro-2-cyanophenoxy)-N-methylbenzenesulfonamide

N-benzyl-4-(3-chloro-2-cyanophenoxy)-N-methylbenzenesulfonamide (PubChem CID 2804743) has the molecular formula C21H17ClN2O3S and a molecular weight of 412.90 g/mol. Its IUPAC name is N-benzyl-4-(3-chloro-2-cyanophenoxy)-N-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-benzyl-4-(3-chloro-2-cyanophenoxy)-N-methylbenzenesulfonamide
PubChem CID2804743
Molecular FormulaC21H17ClN2O3S
Molecular Weight412.90 g/mol
Exact Mass412.06
IUPAC NameN-benzyl-4-(3-chloro-2-cyanophenoxy)-N-methylbenzenesulfonamide
SMILESCN(Cc1ccccc1)S(=O)(=O)c1ccc(Oc2cccc(Cl)c2C#N)cc1
InChIInChI=1S/C21H17ClN2O3S/c1-24(15-16-6-3-2-4-7-16)28(25,26)18-12-10-17(11-13-18)27-21-9-5-8-20(22)19(21)14-23/h2-13H,15H2,1H3
InChIKeyFZDNUAJUNQNBJK-UHFFFAOYSA-N
XLogP4.82
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.90
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-(3-chloro-2-cyanophenoxy)-N-methylbenzenesulfonamide?
The IUPAC name of N-benzyl-4-(3-chloro-2-cyanophenoxy)-N-methylbenzenesulfonamide (CID 2804743) is N-benzyl-4-(3-chloro-2-cyanophenoxy)-N-methylbenzenesulfonamide.
What is the SMILES notation for N-benzyl-4-(3-chloro-2-cyanophenoxy)-N-methylbenzenesulfonamide?
The canonical SMILES for N-benzyl-4-(3-chloro-2-cyanophenoxy)-N-methylbenzenesulfonamide is CN(Cc1ccccc1)S(=O)(=O)c1ccc(Oc2cccc(Cl)c2C#N)cc1.
What is the InChIKey of N-benzyl-4-(3-chloro-2-cyanophenoxy)-N-methylbenzenesulfonamide?
The InChIKey is FZDNUAJUNQNBJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN2O3S/c1-24(15-16-6-3-2-4-7-16)28(25,26)18-12-10-17(11-13-18)27-21-9-5-8-20(22)19(21)14-23/h2-13H,15H2,1H3.
What are the key properties of N-benzyl-4-(3-chloro-2-cyanophenoxy)-N-methylbenzenesulfonamide?
N-benzyl-4-(3-chloro-2-cyanophenoxy)-N-methylbenzenesulfonamide has a molecular weight of 412.90 g/mol, XLogP of 4.82, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-(3-chloro-2-cyanophenoxy)-N-methylbenzenesulfonamide is sourced from PubChem (CID 2804743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).