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

C30H30N6O2S — CID 10165721

IUPACN-[[4-[[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]pyridine-2-sulfonamide
SMILESO=S(=O)(NCc1ccc(CN(Cc2nc3ccccc3[nH]2)C2CCCc3cccnc32)cc1)c1ccccn1
InChIInChI=1S/C30H30N6O2S/c37-39(38,29-12-3-4-17-31-29)33-19-22-13-15-23(16-14-22)20-36(21-28-34-25-9-1-2-10-26(25)35-28)27-11-5-7-24-8-6-18-32-30(24)27/h1-4,6,8-10,12-18,27,33H,5,7,11,19-21H2,(H,34,35)
InChIKeyBKSUNNHBURQAHA-UHFFFAOYSA-N
MW538.68 g/mol
LogP4.91
Rot. Bonds9

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

N-[[4-[[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]pyridine-2-sulfonamide (PubChem CID 10165721) has the molecular formula C30H30N6O2S and a molecular weight of 538.68 g/mol. Its IUPAC name is N-[[4-[[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]pyridine-2-sulfonamide.

Molecular Properties

Compound NameN-[[4-[[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]pyridine-2-sulfonamide
PubChem CID10165721
Molecular FormulaC30H30N6O2S
Molecular Weight538.68 g/mol
Exact Mass538.22
IUPAC NameN-[[4-[[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]pyridine-2-sulfonamide
SMILESO=S(=O)(NCc1ccc(CN(Cc2nc3ccccc3[nH]2)C2CCCc3cccnc32)cc1)c1ccccn1
InChIInChI=1S/C30H30N6O2S/c37-39(38,29-12-3-4-17-31-29)33-19-22-13-15-23(16-14-22)20-36(21-28-34-25-9-1-2-10-26(25)35-28)27-11-5-7-24-8-6-18-32-30(24)27/h1-4,6,8-10,12-18,27,33H,5,7,11,19-21H2,(H,34,35)
InChIKeyBKSUNNHBURQAHA-UHFFFAOYSA-N
XLogP4.91
TPSA103.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.68
LogP ≤ 54.91
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]methyl]pyridine-2-sulfonamide?
The IUPAC name of N-[[4-[[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]pyridine-2-sulfonamide (CID 10165721) is N-[[4-[[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]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]methyl]pyridine-2-sulfonamide?
The canonical SMILES for N-[[4-[[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]pyridine-2-sulfonamide is O=S(=O)(NCc1ccc(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]methyl]pyridine-2-sulfonamide?
The InChIKey is BKSUNNHBURQAHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N6O2S/c37-39(38,29-12-3-4-17-31-29)33-19-22-13-15-23(16-14-22)20-36(21-28-34-25-9-1-2-10-26(25)35-28)27-11-5-7-24-8-6-18-32-30(24)27/h1-4,6,8-10,12-18,27,33H,5,7,11,19-21H2,(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]pyridine-2-sulfonamide?
N-[[4-[[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]pyridine-2-sulfonamide has a molecular weight of 538.68 g/mol, XLogP of 4.91, 9 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]methyl]pyridine-2-sulfonamide is sourced from PubChem (CID 10165721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).