4-[[1-(1H-benzimidazol-2-yl)-2-phenylethyl]amino]-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide

C27H26N6O2S — CID 23504918

IUPAC4-[[1-(1H-benzimidazol-2-yl)-2-phenylethyl]amino]-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide
SMILESCc1cc(C)nc(NS(=O)(=O)c2ccc(NC(Cc3ccccc3)c3nc4ccccc4[nH]3)cc2)n1
InChIInChI=1S/C27H26N6O2S/c1-18-16-19(2)29-27(28-18)33-36(34,35)22-14-12-21(13-15-22)30-25(17-20-8-4-3-5-9-20)26-31-23-10-6-7-11-24(23)32-26/h3-16,25,30H,17H2,1-2H3,(H,31,32)(H,28,29,33)
InChIKeyDPUBEBJNANAMHP-UHFFFAOYSA-N
MW498.61 g/mol
LogP5.17
Rot. Bonds8

About 4-[[1-(1H-benzimidazol-2-yl)-2-phenylethyl]amino]-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide

4-[[1-(1H-benzimidazol-2-yl)-2-phenylethyl]amino]-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide (PubChem CID 23504918) has the molecular formula C27H26N6O2S and a molecular weight of 498.61 g/mol. Its IUPAC name is 4-[[1-(1H-benzimidazol-2-yl)-2-phenylethyl]amino]-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-[[1-(1H-benzimidazol-2-yl)-2-phenylethyl]amino]-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide
PubChem CID23504918
Molecular FormulaC27H26N6O2S
Molecular Weight498.61 g/mol
Exact Mass498.18
IUPAC Name4-[[1-(1H-benzimidazol-2-yl)-2-phenylethyl]amino]-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide
SMILESCc1cc(C)nc(NS(=O)(=O)c2ccc(NC(Cc3ccccc3)c3nc4ccccc4[nH]3)cc2)n1
InChIInChI=1S/C27H26N6O2S/c1-18-16-19(2)29-27(28-18)33-36(34,35)22-14-12-21(13-15-22)30-25(17-20-8-4-3-5-9-20)26-31-23-10-6-7-11-24(23)32-26/h3-16,25,30H,17H2,1-2H3,(H,31,32)(H,28,29,33)
InChIKeyDPUBEBJNANAMHP-UHFFFAOYSA-N
XLogP5.17
TPSA112.66 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.61
LogP ≤ 55.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-(1H-benzimidazol-2-yl)-2-phenylethyl]amino]-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide?
The IUPAC name of 4-[[1-(1H-benzimidazol-2-yl)-2-phenylethyl]amino]-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide (CID 23504918) is 4-[[1-(1H-benzimidazol-2-yl)-2-phenylethyl]amino]-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide.
What is the SMILES notation for 4-[[1-(1H-benzimidazol-2-yl)-2-phenylethyl]amino]-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide?
The canonical SMILES for 4-[[1-(1H-benzimidazol-2-yl)-2-phenylethyl]amino]-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide is Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(Cc3ccccc3)c3nc4ccccc4[nH]3)cc2)n1.
What is the InChIKey of 4-[[1-(1H-benzimidazol-2-yl)-2-phenylethyl]amino]-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide?
The InChIKey is DPUBEBJNANAMHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N6O2S/c1-18-16-19(2)29-27(28-18)33-36(34,35)22-14-12-21(13-15-22)30-25(17-20-8-4-3-5-9-20)26-31-23-10-6-7-11-24(23)32-26/h3-16,25,30H,17H2,1-2H3,(H,31,32)(H,28,29,33).
What are the key properties of 4-[[1-(1H-benzimidazol-2-yl)-2-phenylethyl]amino]-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide?
4-[[1-(1H-benzimidazol-2-yl)-2-phenylethyl]amino]-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide has a molecular weight of 498.61 g/mol, XLogP of 5.17, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(1H-benzimidazol-2-yl)-2-phenylethyl]amino]-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide is sourced from PubChem (CID 23504918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).