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

C32H33N5O2S — CID 10166187

IUPACN-[[4-[[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]-N-methylbenzenesulfonamide
SMILESCN(Cc1ccc(CN(Cc2nc3ccccc3[nH]2)C2CCCc3cccnc32)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C32H33N5O2S/c1-36(40(38,39)27-11-3-2-4-12-27)21-24-16-18-25(19-17-24)22-37(23-31-34-28-13-5-6-14-29(28)35-31)30-15-7-9-26-10-8-20-33-32(26)30/h2-6,8,10-14,16-20,30H,7,9,15,21-23H2,1H3,(H,34,35)
InChIKeyXMYAWBLBRIMYMP-UHFFFAOYSA-N
MW551.72 g/mol
LogP5.86
Rot. Bonds9

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

N-[[4-[[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]-N-methylbenzenesulfonamide (PubChem CID 10166187) has the molecular formula C32H33N5O2S and a molecular weight of 551.72 g/mol. Its IUPAC name is N-[[4-[[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]-N-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[[4-[[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]-N-methylbenzenesulfonamide
PubChem CID10166187
Molecular FormulaC32H33N5O2S
Molecular Weight551.72 g/mol
Exact Mass551.24
IUPAC NameN-[[4-[[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]-N-methylbenzenesulfonamide
SMILESCN(Cc1ccc(CN(Cc2nc3ccccc3[nH]2)C2CCCc3cccnc32)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C32H33N5O2S/c1-36(40(38,39)27-11-3-2-4-12-27)21-24-16-18-25(19-17-24)22-37(23-31-34-28-13-5-6-14-29(28)35-31)30-15-7-9-26-10-8-20-33-32(26)30/h2-6,8,10-14,16-20,30H,7,9,15,21-23H2,1H3,(H,34,35)
InChIKeyXMYAWBLBRIMYMP-UHFFFAOYSA-N
XLogP5.86
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.72
LogP ≤ 55.86
H-Bond Donors ≤ 51
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]-N-methylbenzenesulfonamide?
The IUPAC name of N-[[4-[[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]-N-methylbenzenesulfonamide (CID 10166187) is N-[[4-[[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]-N-methylbenzenesulfonamide.
What is the SMILES notation for N-[[4-[[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]-N-methylbenzenesulfonamide?
The canonical SMILES for N-[[4-[[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]-N-methylbenzenesulfonamide is CN(Cc1ccc(CN(Cc2nc3ccccc3[nH]2)C2CCCc3cccnc32)cc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of N-[[4-[[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]-N-methylbenzenesulfonamide?
The InChIKey is XMYAWBLBRIMYMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33N5O2S/c1-36(40(38,39)27-11-3-2-4-12-27)21-24-16-18-25(19-17-24)22-37(23-31-34-28-13-5-6-14-29(28)35-31)30-15-7-9-26-10-8-20-33-32(26)30/h2-6,8,10-14,16-20,30H,7,9,15,21-23H2,1H3,(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]-N-methylbenzenesulfonamide?
N-[[4-[[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]-N-methylbenzenesulfonamide has a molecular weight of 551.72 g/mol, XLogP of 5.86, 9 rotatable bonds, 1 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]-N-methylbenzenesulfonamide is sourced from PubChem (CID 10166187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).