N-[4-[[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]pyridine-2-sulfonamide

C29H28N6O2S — CID 10186504

IUPACN-[4-[[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]pyridine-2-sulfonamide
SMILESO=S(=O)(Nc1ccc(CN(Cc2nc3ccccc3[nH]2)C2CCCc3cccnc32)cc1)c1ccccn1
InChIInChI=1S/C29H28N6O2S/c36-38(37,28-12-3-4-17-30-28)34-23-15-13-21(14-16-23)19-35(20-27-32-24-9-1-2-10-25(24)33-27)26-11-5-7-22-8-6-18-31-29(22)26/h1-4,6,8-10,12-18,26,34H,5,7,11,19-20H2,(H,32,33)
InChIKeyTUUNKKDCIUHHOG-UHFFFAOYSA-N
MW524.65 g/mol
LogP5.23
Rot. Bonds8

About N-[4-[[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]pyridine-2-sulfonamide

N-[4-[[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]pyridine-2-sulfonamide (PubChem CID 10186504) has the molecular formula C29H28N6O2S and a molecular weight of 524.65 g/mol. Its IUPAC name is N-[4-[[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]pyridine-2-sulfonamide.

Molecular Properties

Compound NameN-[4-[[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]pyridine-2-sulfonamide
PubChem CID10186504
Molecular FormulaC29H28N6O2S
Molecular Weight524.65 g/mol
Exact Mass524.20
IUPAC NameN-[4-[[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]pyridine-2-sulfonamide
SMILESO=S(=O)(Nc1ccc(CN(Cc2nc3ccccc3[nH]2)C2CCCc3cccnc32)cc1)c1ccccn1
InChIInChI=1S/C29H28N6O2S/c36-38(37,28-12-3-4-17-30-28)34-23-15-13-21(14-16-23)19-35(20-27-32-24-9-1-2-10-25(24)33-27)26-11-5-7-22-8-6-18-31-29(22)26/h1-4,6,8-10,12-18,26,34H,5,7,11,19-20H2,(H,32,33)
InChIKeyTUUNKKDCIUHHOG-UHFFFAOYSA-N
XLogP5.23
TPSA103.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.65
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]pyridine-2-sulfonamide?
The IUPAC name of N-[4-[[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]pyridine-2-sulfonamide (CID 10186504) is N-[4-[[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]pyridine-2-sulfonamide.
What is the SMILES notation for N-[4-[[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]pyridine-2-sulfonamide?
The canonical SMILES for N-[4-[[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]pyridine-2-sulfonamide is O=S(=O)(Nc1ccc(CN(Cc2nc3ccccc3[nH]2)C2CCCc3cccnc32)cc1)c1ccccn1.
What is the InChIKey of N-[4-[[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]pyridine-2-sulfonamide?
The InChIKey is TUUNKKDCIUHHOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N6O2S/c36-38(37,28-12-3-4-17-30-28)34-23-15-13-21(14-16-23)19-35(20-27-32-24-9-1-2-10-25(24)33-27)26-11-5-7-22-8-6-18-31-29(22)26/h1-4,6,8-10,12-18,26,34H,5,7,11,19-20H2,(H,32,33).
What are the key properties of N-[4-[[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]pyridine-2-sulfonamide?
N-[4-[[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]pyridine-2-sulfonamide has a molecular weight of 524.65 g/mol, XLogP of 5.23, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]pyridine-2-sulfonamide is sourced from PubChem (CID 10186504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).