4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]-N-[4-[(3-methyl-2-pyridinyl)methylamino]butyl]benzenesulfonamide

C27H36N8O2S — CID 58801909

IUPAC4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]-N-[4-[(3-methyl-2-pyridinyl)methylamino]butyl]benzenesulfonamide
SMILESCc1cccnc1CNCCCCNS(=O)(=O)c1ccc(CN(Cc2ncc[nH]2)Cc2nccn2C)cc1
InChIInChI=1S/C27H36N8O2S/c1-22-6-5-12-29-25(22)18-28-11-3-4-13-33-38(36,37)24-9-7-23(8-10-24)19-35(20-26-30-14-15-31-26)21-27-32-16-17-34(27)2/h5-10,12,14-17,28,33H,3-4,11,13,18-21H2,1-2H3,(H,30,31)
InChIKeyLTBLVIKWGMEOPY-UHFFFAOYSA-N
MW536.71 g/mol
LogP2.90
Rot. Bonds15

About 4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]-N-[4-[(3-methyl-2-pyridinyl)methylamino]butyl]benzenesulfonamide

4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]-N-[4-[(3-methyl-2-pyridinyl)methylamino]butyl]benzenesulfonamide (PubChem CID 58801909) has the molecular formula C27H36N8O2S and a molecular weight of 536.71 g/mol. Its IUPAC name is 4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]-N-[4-[(3-methyl-2-pyridinyl)methylamino]butyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]-N-[4-[(3-methyl-2-pyridinyl)methylamino]butyl]benzenesulfonamide
PubChem CID58801909
Molecular FormulaC27H36N8O2S
Molecular Weight536.71 g/mol
Exact Mass536.27
IUPAC Name4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]-N-[4-[(3-methyl-2-pyridinyl)methylamino]butyl]benzenesulfonamide
SMILESCc1cccnc1CNCCCCNS(=O)(=O)c1ccc(CN(Cc2ncc[nH]2)Cc2nccn2C)cc1
InChIInChI=1S/C27H36N8O2S/c1-22-6-5-12-29-25(22)18-28-11-3-4-13-33-38(36,37)24-9-7-23(8-10-24)19-35(20-26-30-14-15-31-26)21-27-32-16-17-34(27)2/h5-10,12,14-17,28,33H,3-4,11,13,18-21H2,1-2H3,(H,30,31)
InChIKeyLTBLVIKWGMEOPY-UHFFFAOYSA-N
XLogP2.90
TPSA120.83 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.71
LogP ≤ 52.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]-N-[4-[(3-methyl-2-pyridinyl)methylamino]butyl]benzenesulfonamide?
The IUPAC name of 4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]-N-[4-[(3-methyl-2-pyridinyl)methylamino]butyl]benzenesulfonamide (CID 58801909) is 4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]-N-[4-[(3-methyl-2-pyridinyl)methylamino]butyl]benzenesulfonamide.
What is the SMILES notation for 4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]-N-[4-[(3-methyl-2-pyridinyl)methylamino]butyl]benzenesulfonamide?
The canonical SMILES for 4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]-N-[4-[(3-methyl-2-pyridinyl)methylamino]butyl]benzenesulfonamide is Cc1cccnc1CNCCCCNS(=O)(=O)c1ccc(CN(Cc2ncc[nH]2)Cc2nccn2C)cc1.
What is the InChIKey of 4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]-N-[4-[(3-methyl-2-pyridinyl)methylamino]butyl]benzenesulfonamide?
The InChIKey is LTBLVIKWGMEOPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N8O2S/c1-22-6-5-12-29-25(22)18-28-11-3-4-13-33-38(36,37)24-9-7-23(8-10-24)19-35(20-26-30-14-15-31-26)21-27-32-16-17-34(27)2/h5-10,12,14-17,28,33H,3-4,11,13,18-21H2,1-2H3,(H,30,31).
What are the key properties of 4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]-N-[4-[(3-methyl-2-pyridinyl)methylamino]butyl]benzenesulfonamide?
4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]-N-[4-[(3-methyl-2-pyridinyl)methylamino]butyl]benzenesulfonamide has a molecular weight of 536.71 g/mol, XLogP of 2.90, 15 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]-N-[4-[(3-methyl-2-pyridinyl)methylamino]butyl]benzenesulfonamide is sourced from PubChem (CID 58801909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).