N-(1H-benzimidazol-2-ylmethyl)-2-methyl-5-[4-[3-(trifluoromethyl)anilino]phthalazin-1-yl]benzenesulfonamide

C30H23F3N6O2S — CID 1416169

IUPACN-(1H-benzimidazol-2-ylmethyl)-2-methyl-5-[4-[3-(trifluoromethyl)anilino]phthalazin-1-yl]benzenesulfonamide
SMILESCc1ccc(-c2nnc(Nc3cccc(C(F)(F)F)c3)c3ccccc23)cc1S(=O)(=O)NCc1nc2ccccc2[nH]1
InChIInChI=1S/C30H23F3N6O2S/c1-18-13-14-19(15-26(18)42(40,41)34-17-27-36-24-11-4-5-12-25(24)37-27)28-22-9-2-3-10-23(22)29(39-38-28)35-21-8-6-7-20(16-21)30(31,32)33/h2-16,34H,17H2,1H3,(H,35,39)(H,36,37)
InChIKeyGAHSGKZXLJDOBO-UHFFFAOYSA-N
MW588.62 g/mol
LogP6.72
Rot. Bonds7

About N-(1H-benzimidazol-2-ylmethyl)-2-methyl-5-[4-[3-(trifluoromethyl)anilino]phthalazin-1-yl]benzenesulfonamide

N-(1H-benzimidazol-2-ylmethyl)-2-methyl-5-[4-[3-(trifluoromethyl)anilino]phthalazin-1-yl]benzenesulfonamide (PubChem CID 1416169) has the molecular formula C30H23F3N6O2S and a molecular weight of 588.62 g/mol. Its IUPAC name is N-(1H-benzimidazol-2-ylmethyl)-2-methyl-5-[4-[3-(trifluoromethyl)anilino]phthalazin-1-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-(1H-benzimidazol-2-ylmethyl)-2-methyl-5-[4-[3-(trifluoromethyl)anilino]phthalazin-1-yl]benzenesulfonamide
PubChem CID1416169
Molecular FormulaC30H23F3N6O2S
Molecular Weight588.62 g/mol
Exact Mass588.16
IUPAC NameN-(1H-benzimidazol-2-ylmethyl)-2-methyl-5-[4-[3-(trifluoromethyl)anilino]phthalazin-1-yl]benzenesulfonamide
SMILESCc1ccc(-c2nnc(Nc3cccc(C(F)(F)F)c3)c3ccccc23)cc1S(=O)(=O)NCc1nc2ccccc2[nH]1
InChIInChI=1S/C30H23F3N6O2S/c1-18-13-14-19(15-26(18)42(40,41)34-17-27-36-24-11-4-5-12-25(24)37-27)28-22-9-2-3-10-23(22)29(39-38-28)35-21-8-6-7-20(16-21)30(31,32)33/h2-16,34H,17H2,1H3,(H,35,39)(H,36,37)
InChIKeyGAHSGKZXLJDOBO-UHFFFAOYSA-N
XLogP6.72
TPSA112.66 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.62
LogP ≤ 56.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(1H-benzimidazol-2-ylmethyl)-2-methyl-5-[4-[3-(trifluoromethyl)anilino]phthalazin-1-yl]benzenesulfonamide?
The IUPAC name of N-(1H-benzimidazol-2-ylmethyl)-2-methyl-5-[4-[3-(trifluoromethyl)anilino]phthalazin-1-yl]benzenesulfonamide (CID 1416169) is N-(1H-benzimidazol-2-ylmethyl)-2-methyl-5-[4-[3-(trifluoromethyl)anilino]phthalazin-1-yl]benzenesulfonamide.
What is the SMILES notation for N-(1H-benzimidazol-2-ylmethyl)-2-methyl-5-[4-[3-(trifluoromethyl)anilino]phthalazin-1-yl]benzenesulfonamide?
The canonical SMILES for N-(1H-benzimidazol-2-ylmethyl)-2-methyl-5-[4-[3-(trifluoromethyl)anilino]phthalazin-1-yl]benzenesulfonamide is Cc1ccc(-c2nnc(Nc3cccc(C(F)(F)F)c3)c3ccccc23)cc1S(=O)(=O)NCc1nc2ccccc2[nH]1.
What is the InChIKey of N-(1H-benzimidazol-2-ylmethyl)-2-methyl-5-[4-[3-(trifluoromethyl)anilino]phthalazin-1-yl]benzenesulfonamide?
The InChIKey is GAHSGKZXLJDOBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23F3N6O2S/c1-18-13-14-19(15-26(18)42(40,41)34-17-27-36-24-11-4-5-12-25(24)37-27)28-22-9-2-3-10-23(22)29(39-38-28)35-21-8-6-7-20(16-21)30(31,32)33/h2-16,34H,17H2,1H3,(H,35,39)(H,36,37).
What are the key properties of N-(1H-benzimidazol-2-ylmethyl)-2-methyl-5-[4-[3-(trifluoromethyl)anilino]phthalazin-1-yl]benzenesulfonamide?
N-(1H-benzimidazol-2-ylmethyl)-2-methyl-5-[4-[3-(trifluoromethyl)anilino]phthalazin-1-yl]benzenesulfonamide has a molecular weight of 588.62 g/mol, XLogP of 6.72, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-benzimidazol-2-ylmethyl)-2-methyl-5-[4-[3-(trifluoromethyl)anilino]phthalazin-1-yl]benzenesulfonamide is sourced from PubChem (CID 1416169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).