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

C28H32N6O2S — CID 10239370

IUPACN-[4-[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]cyclohexyl]pyridine-2-sulfonamide
SMILESO=S(=O)(NC1CCC(N(Cc2nc3ccccc3[nH]2)C2CCCc3cccnc32)CC1)c1ccccn1
InChIInChI=1S/C28H32N6O2S/c35-37(36,27-12-3-4-17-29-27)33-21-13-15-22(16-14-21)34(19-26-31-23-9-1-2-10-24(23)32-26)25-11-5-7-20-8-6-18-30-28(20)25/h1-4,6,8-10,12,17-18,21-22,25,33H,5,7,11,13-16,19H2,(H,31,32)
InChIKeyOXJKABMTJZANSH-UHFFFAOYSA-N
MW516.67 g/mol
LogP4.52
Rot. Bonds7

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

N-[4-[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]cyclohexyl]pyridine-2-sulfonamide (PubChem CID 10239370) has the molecular formula C28H32N6O2S and a molecular weight of 516.67 g/mol. Its IUPAC name is N-[4-[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]cyclohexyl]pyridine-2-sulfonamide.

Molecular Properties

Compound NameN-[4-[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]cyclohexyl]pyridine-2-sulfonamide
PubChem CID10239370
Molecular FormulaC28H32N6O2S
Molecular Weight516.67 g/mol
Exact Mass516.23
IUPAC NameN-[4-[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]cyclohexyl]pyridine-2-sulfonamide
SMILESO=S(=O)(NC1CCC(N(Cc2nc3ccccc3[nH]2)C2CCCc3cccnc32)CC1)c1ccccn1
InChIInChI=1S/C28H32N6O2S/c35-37(36,27-12-3-4-17-29-27)33-21-13-15-22(16-14-21)34(19-26-31-23-9-1-2-10-24(23)32-26)25-11-5-7-20-8-6-18-30-28(20)25/h1-4,6,8-10,12,17-18,21-22,25,33H,5,7,11,13-16,19H2,(H,31,32)
InChIKeyOXJKABMTJZANSH-UHFFFAOYSA-N
XLogP4.52
TPSA103.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.67
LogP ≤ 54.52
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]cyclohexyl]pyridine-2-sulfonamide?
The IUPAC name of N-[4-[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]cyclohexyl]pyridine-2-sulfonamide (CID 10239370) is N-[4-[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]cyclohexyl]pyridine-2-sulfonamide.
What is the SMILES notation for N-[4-[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]cyclohexyl]pyridine-2-sulfonamide?
The canonical SMILES for N-[4-[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]cyclohexyl]pyridine-2-sulfonamide is O=S(=O)(NC1CCC(N(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]cyclohexyl]pyridine-2-sulfonamide?
The InChIKey is OXJKABMTJZANSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N6O2S/c35-37(36,27-12-3-4-17-29-27)33-21-13-15-22(16-14-21)34(19-26-31-23-9-1-2-10-24(23)32-26)25-11-5-7-20-8-6-18-30-28(20)25/h1-4,6,8-10,12,17-18,21-22,25,33H,5,7,11,13-16,19H2,(H,31,32).
What are the key properties of N-[4-[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]cyclohexyl]pyridine-2-sulfonamide?
N-[4-[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]cyclohexyl]pyridine-2-sulfonamide has a molecular weight of 516.67 g/mol, XLogP of 4.52, 7 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]cyclohexyl]pyridine-2-sulfonamide is sourced from PubChem (CID 10239370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).