3-[[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-N-phenylbenzenesulfonamide

C30H29N5O2S — CID 10165097

IUPAC3-[[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-N-phenylbenzenesulfonamide
SMILESO=S(=O)(Nc1ccccc1)c1cccc(CN(Cc2nc3ccccc3[nH]2)C2CCCc3cccnc32)c1
InChIInChI=1S/C30H29N5O2S/c36-38(37,34-24-12-2-1-3-13-24)25-14-6-9-22(19-25)20-35(21-29-32-26-15-4-5-16-27(26)33-29)28-17-7-10-23-11-8-18-31-30(23)28/h1-6,8-9,11-16,18-19,28,34H,7,10,17,20-21H2,(H,32,33)
InChIKeyAJNAKVWRSDLUBM-UHFFFAOYSA-N
MW523.66 g/mol
LogP5.84
Rot. Bonds8

About 3-[[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-N-phenylbenzenesulfonamide

3-[[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-N-phenylbenzenesulfonamide (PubChem CID 10165097) has the molecular formula C30H29N5O2S and a molecular weight of 523.66 g/mol. Its IUPAC name is 3-[[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-N-phenylbenzenesulfonamide.

Molecular Properties

Compound Name3-[[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-N-phenylbenzenesulfonamide
PubChem CID10165097
Molecular FormulaC30H29N5O2S
Molecular Weight523.66 g/mol
Exact Mass523.20
IUPAC Name3-[[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-N-phenylbenzenesulfonamide
SMILESO=S(=O)(Nc1ccccc1)c1cccc(CN(Cc2nc3ccccc3[nH]2)C2CCCc3cccnc32)c1
InChIInChI=1S/C30H29N5O2S/c36-38(37,34-24-12-2-1-3-13-24)25-14-6-9-22(19-25)20-35(21-29-32-26-15-4-5-16-27(26)33-29)28-17-7-10-23-11-8-18-31-30(23)28/h1-6,8-9,11-16,18-19,28,34H,7,10,17,20-21H2,(H,32,33)
InChIKeyAJNAKVWRSDLUBM-UHFFFAOYSA-N
XLogP5.84
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.66
LogP ≤ 55.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-N-phenylbenzenesulfonamide?
The IUPAC name of 3-[[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-N-phenylbenzenesulfonamide (CID 10165097) is 3-[[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-N-phenylbenzenesulfonamide.
What is the SMILES notation for 3-[[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-N-phenylbenzenesulfonamide?
The canonical SMILES for 3-[[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-N-phenylbenzenesulfonamide is O=S(=O)(Nc1ccccc1)c1cccc(CN(Cc2nc3ccccc3[nH]2)C2CCCc3cccnc32)c1.
What is the InChIKey of 3-[[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-N-phenylbenzenesulfonamide?
The InChIKey is AJNAKVWRSDLUBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N5O2S/c36-38(37,34-24-12-2-1-3-13-24)25-14-6-9-22(19-25)20-35(21-29-32-26-15-4-5-16-27(26)33-29)28-17-7-10-23-11-8-18-31-30(23)28/h1-6,8-9,11-16,18-19,28,34H,7,10,17,20-21H2,(H,32,33).
What are the key properties of 3-[[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-N-phenylbenzenesulfonamide?
3-[[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-N-phenylbenzenesulfonamide has a molecular weight of 523.66 g/mol, XLogP of 5.84, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-N-phenylbenzenesulfonamide is sourced from PubChem (CID 10165097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).