N-[2-[4-(dimethylamino)-3-methylphenyl]-1,3-benzodioxol-5-yl]benzenesulfonamide

C22H22N2O4S — CID 23217436

IUPACN-[2-[4-(dimethylamino)-3-methylphenyl]-1,3-benzodioxol-5-yl]benzenesulfonamide
SMILESCc1cc(C2Oc3ccc(NS(=O)(=O)c4ccccc4)cc3O2)ccc1N(C)C
InChIInChI=1S/C22H22N2O4S/c1-15-13-16(9-11-19(15)24(2)3)22-27-20-12-10-17(14-21(20)28-22)23-29(25,26)18-7-5-4-6-8-18/h4-14,22-23H,1-3H3
InChIKeyNLMMUXVGIJPVNO-UHFFFAOYSA-N
MW410.50 g/mol
LogP4.33
Rot. Bonds5

About N-[2-[4-(dimethylamino)-3-methylphenyl]-1,3-benzodioxol-5-yl]benzenesulfonamide

N-[2-[4-(dimethylamino)-3-methylphenyl]-1,3-benzodioxol-5-yl]benzenesulfonamide (PubChem CID 23217436) has the molecular formula C22H22N2O4S and a molecular weight of 410.50 g/mol. Its IUPAC name is N-[2-[4-(dimethylamino)-3-methylphenyl]-1,3-benzodioxol-5-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-[2-[4-(dimethylamino)-3-methylphenyl]-1,3-benzodioxol-5-yl]benzenesulfonamide
PubChem CID23217436
Molecular FormulaC22H22N2O4S
Molecular Weight410.50 g/mol
Exact Mass410.13
IUPAC NameN-[2-[4-(dimethylamino)-3-methylphenyl]-1,3-benzodioxol-5-yl]benzenesulfonamide
SMILESCc1cc(C2Oc3ccc(NS(=O)(=O)c4ccccc4)cc3O2)ccc1N(C)C
InChIInChI=1S/C22H22N2O4S/c1-15-13-16(9-11-19(15)24(2)3)22-27-20-12-10-17(14-21(20)28-22)23-29(25,26)18-7-5-4-6-8-18/h4-14,22-23H,1-3H3
InChIKeyNLMMUXVGIJPVNO-UHFFFAOYSA-N
XLogP4.33
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(dimethylamino)-3-methylphenyl]-1,3-benzodioxol-5-yl]benzenesulfonamide?
The IUPAC name of N-[2-[4-(dimethylamino)-3-methylphenyl]-1,3-benzodioxol-5-yl]benzenesulfonamide (CID 23217436) is N-[2-[4-(dimethylamino)-3-methylphenyl]-1,3-benzodioxol-5-yl]benzenesulfonamide.
What is the SMILES notation for N-[2-[4-(dimethylamino)-3-methylphenyl]-1,3-benzodioxol-5-yl]benzenesulfonamide?
The canonical SMILES for N-[2-[4-(dimethylamino)-3-methylphenyl]-1,3-benzodioxol-5-yl]benzenesulfonamide is Cc1cc(C2Oc3ccc(NS(=O)(=O)c4ccccc4)cc3O2)ccc1N(C)C.
What is the InChIKey of N-[2-[4-(dimethylamino)-3-methylphenyl]-1,3-benzodioxol-5-yl]benzenesulfonamide?
The InChIKey is NLMMUXVGIJPVNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O4S/c1-15-13-16(9-11-19(15)24(2)3)22-27-20-12-10-17(14-21(20)28-22)23-29(25,26)18-7-5-4-6-8-18/h4-14,22-23H,1-3H3.
What are the key properties of N-[2-[4-(dimethylamino)-3-methylphenyl]-1,3-benzodioxol-5-yl]benzenesulfonamide?
N-[2-[4-(dimethylamino)-3-methylphenyl]-1,3-benzodioxol-5-yl]benzenesulfonamide has a molecular weight of 410.50 g/mol, XLogP of 4.33, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(dimethylamino)-3-methylphenyl]-1,3-benzodioxol-5-yl]benzenesulfonamide is sourced from PubChem (CID 23217436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).