4-[[[1-[4-(3,4,5-trimethoxyanilino)-1,3,5-triazin-2-yl]benzimidazol-2-yl]amino]methyl]benzenesulfonamide

C26H26N8O5S — CID 23535894

IUPAC4-[[[1-[4-(3,4,5-trimethoxyanilino)-1,3,5-triazin-2-yl]benzimidazol-2-yl]amino]methyl]benzenesulfonamide
SMILESCOc1cc(Nc2ncnc(-n3c(NCc4ccc(S(N)(=O)=O)cc4)nc4ccccc43)n2)cc(OC)c1OC
InChIInChI=1S/C26H26N8O5S/c1-37-21-12-17(13-22(38-2)23(21)39-3)31-24-29-15-30-26(33-24)34-20-7-5-4-6-19(20)32-25(34)28-14-16-8-10-18(11-9-16)40(27,35)36/h4-13,15H,14H2,1-3H3,(H,28,32)(H2,27,35,36)(H,29,30,31,33)
InChIKeyCXDGCXIOEFDPOG-UHFFFAOYSA-N
MW562.61 g/mol
LogP3.24
Rot. Bonds10

About 4-[[[1-[4-(3,4,5-trimethoxyanilino)-1,3,5-triazin-2-yl]benzimidazol-2-yl]amino]methyl]benzenesulfonamide

4-[[[1-[4-(3,4,5-trimethoxyanilino)-1,3,5-triazin-2-yl]benzimidazol-2-yl]amino]methyl]benzenesulfonamide (PubChem CID 23535894) has the molecular formula C26H26N8O5S and a molecular weight of 562.61 g/mol. Its IUPAC name is 4-[[[1-[4-(3,4,5-trimethoxyanilino)-1,3,5-triazin-2-yl]benzimidazol-2-yl]amino]methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[[[1-[4-(3,4,5-trimethoxyanilino)-1,3,5-triazin-2-yl]benzimidazol-2-yl]amino]methyl]benzenesulfonamide
PubChem CID23535894
Molecular FormulaC26H26N8O5S
Molecular Weight562.61 g/mol
Exact Mass562.17
IUPAC Name4-[[[1-[4-(3,4,5-trimethoxyanilino)-1,3,5-triazin-2-yl]benzimidazol-2-yl]amino]methyl]benzenesulfonamide
SMILESCOc1cc(Nc2ncnc(-n3c(NCc4ccc(S(N)(=O)=O)cc4)nc4ccccc43)n2)cc(OC)c1OC
InChIInChI=1S/C26H26N8O5S/c1-37-21-12-17(13-22(38-2)23(21)39-3)31-24-29-15-30-26(33-24)34-20-7-5-4-6-19(20)32-25(34)28-14-16-8-10-18(11-9-16)40(27,35)36/h4-13,15H,14H2,1-3H3,(H,28,32)(H2,27,35,36)(H,29,30,31,33)
InChIKeyCXDGCXIOEFDPOG-UHFFFAOYSA-N
XLogP3.24
TPSA168.40 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.61
LogP ≤ 53.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-1-[4-(3,4,5-trimethoxyanilino)-1,3,5-triazin-2-yl]benzimidazol-2-amine
CID 23536704
N-benzyl-5-methoxy-1-[4-(3,4,5-trimethoxyanilino)-1,3,5-triazin-2-yl]benzimidazol-2-amine
CID 23536718
5-[[4-[2-[(4-chlorophenyl)methylamino]benzimidazol-1-yl]-1,3,5-triazin-2-yl]amino]-2-methoxybenzene-1,3-diol
CID 142056761
N-prop-2-enyl-1-[4-(3,4,5-trimethoxyanilino)-1,3,5-triazin-2-yl]benzimidazol-2-amine
CID 23536696
N-(4-methylphenyl)-1-[4-(3,4,5-trimethoxyanilino)-1,3,5-triazin-2-yl]benzimidazol-2-amine
CID 23536773
N-(3-fluorophenyl)-1-[4-(3,4,5-trimethoxyanilino)-1,3,5-triazin-2-yl]benzimidazol-2-amine
CID 23536518
3-[[4-[2-[(4-methoxyphenyl)methylamino]benzimidazol-1-yl]-1,3,5-triazin-2-yl]amino]benzoic acid
CID 23535805
3-[[1-[4-(3,4,5-trimethoxyanilino)-1,3,5-triazin-2-yl]benzimidazol-2-yl]amino]benzoic acid
CID 23535788
1-[4-[3,5-dimethoxy-4-(2-morpholin-4-ylethoxy)anilino]-1,3,5-triazin-2-yl]-N-(pyridin-2-ylmethyl)benzimidazol-2-amine
CID 23535649
5-[[4-(2-aminobenzimidazol-1-yl)-1,3,5-triazin-2-yl]amino]-2-methoxyphenol
CID 23536130
4-(3-chloroindazol-1-yl)-N-(3,4,5-trimethoxyphenyl)-1,3,5-triazin-2-amine
CID 23535996
4-[[6,7-dimethoxy-4-[(4-sulfamoylphenyl)methylamino]quinazolin-2-yl]amino]benzoic acid
CID 22222239

Frequently Asked Questions

What is the IUPAC name of 4-[[[1-[4-(3,4,5-trimethoxyanilino)-1,3,5-triazin-2-yl]benzimidazol-2-yl]amino]methyl]benzenesulfonamide?
The IUPAC name of 4-[[[1-[4-(3,4,5-trimethoxyanilino)-1,3,5-triazin-2-yl]benzimidazol-2-yl]amino]methyl]benzenesulfonamide (CID 23535894) is 4-[[[1-[4-(3,4,5-trimethoxyanilino)-1,3,5-triazin-2-yl]benzimidazol-2-yl]amino]methyl]benzenesulfonamide.
What is the SMILES notation for 4-[[[1-[4-(3,4,5-trimethoxyanilino)-1,3,5-triazin-2-yl]benzimidazol-2-yl]amino]methyl]benzenesulfonamide?
The canonical SMILES for 4-[[[1-[4-(3,4,5-trimethoxyanilino)-1,3,5-triazin-2-yl]benzimidazol-2-yl]amino]methyl]benzenesulfonamide is COc1cc(Nc2ncnc(-n3c(NCc4ccc(S(N)(=O)=O)cc4)nc4ccccc43)n2)cc(OC)c1OC.
What is the InChIKey of 4-[[[1-[4-(3,4,5-trimethoxyanilino)-1,3,5-triazin-2-yl]benzimidazol-2-yl]amino]methyl]benzenesulfonamide?
The InChIKey is CXDGCXIOEFDPOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N8O5S/c1-37-21-12-17(13-22(38-2)23(21)39-3)31-24-29-15-30-26(33-24)34-20-7-5-4-6-19(20)32-25(34)28-14-16-8-10-18(11-9-16)40(27,35)36/h4-13,15H,14H2,1-3H3,(H,28,32)(H2,27,35,36)(H,29,30,31,33).
What are the key properties of 4-[[[1-[4-(3,4,5-trimethoxyanilino)-1,3,5-triazin-2-yl]benzimidazol-2-yl]amino]methyl]benzenesulfonamide?
4-[[[1-[4-(3,4,5-trimethoxyanilino)-1,3,5-triazin-2-yl]benzimidazol-2-yl]amino]methyl]benzenesulfonamide has a molecular weight of 562.61 g/mol, XLogP of 3.24, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[1-[4-(3,4,5-trimethoxyanilino)-1,3,5-triazin-2-yl]benzimidazol-2-yl]amino]methyl]benzenesulfonamide is sourced from PubChem (CID 23535894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).