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

C23H18F6N2O4S — CID 23217424

IUPACN-[2-[4-(dimethylamino)-3,5-bis(trifluoromethyl)phenyl]-1,3-benzodioxol-5-yl]benzenesulfonamide
SMILESCN(C)c1c(C(F)(F)F)cc(C2Oc3ccc(NS(=O)(=O)c4ccccc4)cc3O2)cc1C(F)(F)F
InChIInChI=1S/C23H18F6N2O4S/c1-31(2)20-16(22(24,25)26)10-13(11-17(20)23(27,28)29)21-34-18-9-8-14(12-19(18)35-21)30-36(32,33)15-6-4-3-5-7-15/h3-12,21,30H,1-2H3
InChIKeyMFRCGPLNCCDORJ-UHFFFAOYSA-N
MW532.46 g/mol
LogP6.06
Rot. Bonds5

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

N-[2-[4-(dimethylamino)-3,5-bis(trifluoromethyl)phenyl]-1,3-benzodioxol-5-yl]benzenesulfonamide (PubChem CID 23217424) has the molecular formula C23H18F6N2O4S and a molecular weight of 532.46 g/mol. Its IUPAC name is N-[2-[4-(dimethylamino)-3,5-bis(trifluoromethyl)phenyl]-1,3-benzodioxol-5-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-[2-[4-(dimethylamino)-3,5-bis(trifluoromethyl)phenyl]-1,3-benzodioxol-5-yl]benzenesulfonamide
PubChem CID23217424
Molecular FormulaC23H18F6N2O4S
Molecular Weight532.46 g/mol
Exact Mass532.09
IUPAC NameN-[2-[4-(dimethylamino)-3,5-bis(trifluoromethyl)phenyl]-1,3-benzodioxol-5-yl]benzenesulfonamide
SMILESCN(C)c1c(C(F)(F)F)cc(C2Oc3ccc(NS(=O)(=O)c4ccccc4)cc3O2)cc1C(F)(F)F
InChIInChI=1S/C23H18F6N2O4S/c1-31(2)20-16(22(24,25)26)10-13(11-17(20)23(27,28)29)21-34-18-9-8-14(12-19(18)35-21)30-36(32,33)15-6-4-3-5-7-15/h3-12,21,30H,1-2H3
InChIKeyMFRCGPLNCCDORJ-UHFFFAOYSA-N
XLogP6.06
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.46
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-[4-(dimethylamino)-3-methylphenyl]-1,3-benzodioxol-5-yl]benzenesulfonamide
CID 23217436
4-N,4-N-dimethyl-1-N-[4-methyl-3-(trifluoromethyl)phenyl]benzene-1,4-disulfonamide
CID 24580780
5-(benzenesulfonamido)-2-chloro-N-[4-chloro-3-(trifluoromethyl)phenyl]benzamide
CID 28634197
N-[4-(benzenesulfonamido)-3-(trifluoromethyl)phenyl]acetamide
CID 24591363
N-[3-(benzenesulfonyl)-4-(dimethylamino)phenyl]benzenesulfonamide
CID 122375489
N-[4-bromo-3-(trifluoromethyl)phenyl]-3-fluorobenzenesulfonamide
CID 18283976
N-[4-(4-cyclohexylphenoxy)-3-(trifluoromethyl)phenyl]benzenesulfonamide
CID 4108810
N-[4-bromo-3-(trifluoromethyl)phenyl]-4-methylbenzenesulfonamide
CID 3791581
N-[4-chloro-3-(trifluoromethyl)phenyl]-4-methylsulfonylbenzenesulfonamide
CID 25469886
N-[4-bromo-3-(trifluoromethyl)phenyl]-3-methylbenzenesulfonamide
CID 3706332
N-[2-[tri(propan-2-yl)silylmethyl]-2,3-dihydro-1-benzofuran-5-yl]benzenesulfonamide
CID 11178316
4-(benzenesulfonamido)-2-chloro-N-[2-(trifluoromethyl)phenyl]benzamide
CID 92680505

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(dimethylamino)-3,5-bis(trifluoromethyl)phenyl]-1,3-benzodioxol-5-yl]benzenesulfonamide?
The IUPAC name of N-[2-[4-(dimethylamino)-3,5-bis(trifluoromethyl)phenyl]-1,3-benzodioxol-5-yl]benzenesulfonamide (CID 23217424) is N-[2-[4-(dimethylamino)-3,5-bis(trifluoromethyl)phenyl]-1,3-benzodioxol-5-yl]benzenesulfonamide.
What is the SMILES notation for N-[2-[4-(dimethylamino)-3,5-bis(trifluoromethyl)phenyl]-1,3-benzodioxol-5-yl]benzenesulfonamide?
The canonical SMILES for N-[2-[4-(dimethylamino)-3,5-bis(trifluoromethyl)phenyl]-1,3-benzodioxol-5-yl]benzenesulfonamide is CN(C)c1c(C(F)(F)F)cc(C2Oc3ccc(NS(=O)(=O)c4ccccc4)cc3O2)cc1C(F)(F)F.
What is the InChIKey of N-[2-[4-(dimethylamino)-3,5-bis(trifluoromethyl)phenyl]-1,3-benzodioxol-5-yl]benzenesulfonamide?
The InChIKey is MFRCGPLNCCDORJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F6N2O4S/c1-31(2)20-16(22(24,25)26)10-13(11-17(20)23(27,28)29)21-34-18-9-8-14(12-19(18)35-21)30-36(32,33)15-6-4-3-5-7-15/h3-12,21,30H,1-2H3.
What are the key properties of N-[2-[4-(dimethylamino)-3,5-bis(trifluoromethyl)phenyl]-1,3-benzodioxol-5-yl]benzenesulfonamide?
N-[2-[4-(dimethylamino)-3,5-bis(trifluoromethyl)phenyl]-1,3-benzodioxol-5-yl]benzenesulfonamide has a molecular weight of 532.46 g/mol, XLogP of 6.06, 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)-3,5-bis(trifluoromethyl)phenyl]-1,3-benzodioxol-5-yl]benzenesulfonamide is sourced from PubChem (CID 23217424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).