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

C27H31N5O2S — CID 10195761

IUPACN-[4-[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]butyl]benzenesulfonamide
SMILESO=S(=O)(NCCCCN(Cc1nc2ccccc2[nH]1)C1CCCc2cccnc21)c1ccccc1
InChIInChI=1S/C27H31N5O2S/c33-35(34,22-12-2-1-3-13-22)29-18-6-7-19-32(20-26-30-23-14-4-5-15-24(23)31-26)25-16-8-10-21-11-9-17-28-27(21)25/h1-5,9,11-15,17,25,29H,6-8,10,16,18-20H2,(H,30,31)
InChIKeyKUBBYTMKAVXFGA-UHFFFAOYSA-N
MW489.65 g/mol
LogP4.60
Rot. Bonds10

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

N-[4-[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]butyl]benzenesulfonamide (PubChem CID 10195761) has the molecular formula C27H31N5O2S and a molecular weight of 489.65 g/mol. Its IUPAC name is N-[4-[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]butyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[4-[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]butyl]benzenesulfonamide
PubChem CID10195761
Molecular FormulaC27H31N5O2S
Molecular Weight489.65 g/mol
Exact Mass489.22
IUPAC NameN-[4-[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]butyl]benzenesulfonamide
SMILESO=S(=O)(NCCCCN(Cc1nc2ccccc2[nH]1)C1CCCc2cccnc21)c1ccccc1
InChIInChI=1S/C27H31N5O2S/c33-35(34,22-12-2-1-3-13-22)29-18-6-7-19-32(20-26-30-23-14-4-5-15-24(23)31-26)25-16-8-10-21-11-9-17-28-27(21)25/h1-5,9,11-15,17,25,29H,6-8,10,16,18-20H2,(H,30,31)
InChIKeyKUBBYTMKAVXFGA-UHFFFAOYSA-N
XLogP4.60
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.65
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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]benzenesulfonamide?
The IUPAC name of N-[4-[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]butyl]benzenesulfonamide (CID 10195761) is N-[4-[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]butyl]benzenesulfonamide.
What is the SMILES notation for N-[4-[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]butyl]benzenesulfonamide?
The canonical SMILES for N-[4-[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]butyl]benzenesulfonamide is O=S(=O)(NCCCCN(Cc1nc2ccccc2[nH]1)C1CCCc2cccnc21)c1ccccc1.
What is the InChIKey of N-[4-[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]butyl]benzenesulfonamide?
The InChIKey is KUBBYTMKAVXFGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O2S/c33-35(34,22-12-2-1-3-13-22)29-18-6-7-19-32(20-26-30-23-14-4-5-15-24(23)31-26)25-16-8-10-21-11-9-17-28-27(21)25/h1-5,9,11-15,17,25,29H,6-8,10,16,18-20H2,(H,30,31).
What are the key properties of N-[4-[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]butyl]benzenesulfonamide?
N-[4-[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]butyl]benzenesulfonamide has a molecular weight of 489.65 g/mol, XLogP of 4.60, 10 rotatable bonds, 2 hydrogen bond donors, and 5 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]benzenesulfonamide is sourced from PubChem (CID 10195761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).