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

C31H31N5O2S — CID 10119565

IUPACN-[[4-[[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]benzenesulfonamide
SMILESO=S(=O)(NCc1ccc(CN(Cc2nc3ccccc3[nH]2)C2CCCc3cccnc32)cc1)c1ccccc1
InChIInChI=1S/C31H31N5O2S/c37-39(38,26-10-2-1-3-11-26)33-20-23-15-17-24(18-16-23)21-36(22-30-34-27-12-4-5-13-28(27)35-30)29-14-6-8-25-9-7-19-32-31(25)29/h1-5,7,9-13,15-19,29,33H,6,8,14,20-22H2,(H,34,35)
InChIKeyBROIDBMABADNGO-UHFFFAOYSA-N
MW537.69 g/mol
LogP5.52
Rot. Bonds9

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

N-[[4-[[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]benzenesulfonamide (PubChem CID 10119565) has the molecular formula C31H31N5O2S and a molecular weight of 537.69 g/mol. Its IUPAC name is N-[[4-[[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[[4-[[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]benzenesulfonamide
PubChem CID10119565
Molecular FormulaC31H31N5O2S
Molecular Weight537.69 g/mol
Exact Mass537.22
IUPAC NameN-[[4-[[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]benzenesulfonamide
SMILESO=S(=O)(NCc1ccc(CN(Cc2nc3ccccc3[nH]2)C2CCCc3cccnc32)cc1)c1ccccc1
InChIInChI=1S/C31H31N5O2S/c37-39(38,26-10-2-1-3-11-26)33-20-23-15-17-24(18-16-23)21-36(22-30-34-27-12-4-5-13-28(27)35-30)29-14-6-8-25-9-7-19-32-31(25)29/h1-5,7,9-13,15-19,29,33H,6,8,14,20-22H2,(H,34,35)
InChIKeyBROIDBMABADNGO-UHFFFAOYSA-N
XLogP5.52
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.69
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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]methyl]benzenesulfonamide?
The IUPAC name of N-[[4-[[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]benzenesulfonamide (CID 10119565) is N-[[4-[[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]benzenesulfonamide.
What is the SMILES notation for N-[[4-[[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]benzenesulfonamide?
The canonical SMILES for N-[[4-[[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]benzenesulfonamide is O=S(=O)(NCc1ccc(CN(Cc2nc3ccccc3[nH]2)C2CCCc3cccnc32)cc1)c1ccccc1.
What is the InChIKey of N-[[4-[[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]benzenesulfonamide?
The InChIKey is BROIDBMABADNGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N5O2S/c37-39(38,26-10-2-1-3-11-26)33-20-23-15-17-24(18-16-23)21-36(22-30-34-27-12-4-5-13-28(27)35-30)29-14-6-8-25-9-7-19-32-31(25)29/h1-5,7,9-13,15-19,29,33H,6,8,14,20-22H2,(H,34,35).
What are the key properties of N-[[4-[[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]benzenesulfonamide?
N-[[4-[[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]benzenesulfonamide has a molecular weight of 537.69 g/mol, XLogP of 5.52, 9 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]methyl]phenyl]methyl]benzenesulfonamide is sourced from PubChem (CID 10119565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).