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

C26H30N6O2S — CID 10217648

IUPACN-[4-[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]butyl]pyridine-2-sulfonamide
SMILESO=S(=O)(NCCCCN(Cc1nc2ccccc2[nH]1)C1CCCc2cccnc21)c1ccccn1
InChIInChI=1S/C26H30N6O2S/c33-35(34,25-14-3-4-15-27-25)29-17-5-6-18-32(19-24-30-21-11-1-2-12-22(21)31-24)23-13-7-9-20-10-8-16-28-26(20)23/h1-4,8,10-12,14-16,23,29H,5-7,9,13,17-19H2,(H,30,31)
InChIKeyWWPXWRLPAQQHPX-UHFFFAOYSA-N
MW490.63 g/mol
LogP3.99
Rot. Bonds10

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

N-[4-[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]butyl]pyridine-2-sulfonamide (PubChem CID 10217648) has the molecular formula C26H30N6O2S and a molecular weight of 490.63 g/mol. Its IUPAC name is N-[4-[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]butyl]pyridine-2-sulfonamide.

Molecular Properties

Compound NameN-[4-[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]butyl]pyridine-2-sulfonamide
PubChem CID10217648
Molecular FormulaC26H30N6O2S
Molecular Weight490.63 g/mol
Exact Mass490.22
IUPAC NameN-[4-[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]butyl]pyridine-2-sulfonamide
SMILESO=S(=O)(NCCCCN(Cc1nc2ccccc2[nH]1)C1CCCc2cccnc21)c1ccccn1
InChIInChI=1S/C26H30N6O2S/c33-35(34,25-14-3-4-15-27-25)29-17-5-6-18-32(19-24-30-21-11-1-2-12-22(21)31-24)23-13-7-9-20-10-8-16-28-26(20)23/h1-4,8,10-12,14-16,23,29H,5-7,9,13,17-19H2,(H,30,31)
InChIKeyWWPXWRLPAQQHPX-UHFFFAOYSA-N
XLogP3.99
TPSA103.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.63
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 N-[4-[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]butyl]pyridine-2-sulfonamide?
The IUPAC name of N-[4-[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]butyl]pyridine-2-sulfonamide (CID 10217648) is N-[4-[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]butyl]pyridine-2-sulfonamide.
What is the SMILES notation for N-[4-[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]butyl]pyridine-2-sulfonamide?
The canonical SMILES for N-[4-[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]butyl]pyridine-2-sulfonamide is O=S(=O)(NCCCCN(Cc1nc2ccccc2[nH]1)C1CCCc2cccnc21)c1ccccn1.
What is the InChIKey of N-[4-[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]butyl]pyridine-2-sulfonamide?
The InChIKey is WWPXWRLPAQQHPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N6O2S/c33-35(34,25-14-3-4-15-27-25)29-17-5-6-18-32(19-24-30-21-11-1-2-12-22(21)31-24)23-13-7-9-20-10-8-16-28-26(20)23/h1-4,8,10-12,14-16,23,29H,5-7,9,13,17-19H2,(H,30,31).
What are the key properties of N-[4-[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]butyl]pyridine-2-sulfonamide?
N-[4-[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]butyl]pyridine-2-sulfonamide has a molecular weight of 490.63 g/mol, XLogP of 3.99, 10 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]butyl]pyridine-2-sulfonamide is sourced from PubChem (CID 10217648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).