N-[2-(2-isoquinolin-3-yl-2-oxoethyl)-3H-benzimidazol-5-yl]methanesulfonamide

C19H16N4O3S — CID 58190704

IUPACN-[2-(2-isoquinolin-3-yl-2-oxoethyl)-3H-benzimidazol-5-yl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc2nc(CC(=O)c3cc4ccccc4cn3)[nH]c2c1
InChIInChI=1S/C19H16N4O3S/c1-27(25,26)23-14-6-7-15-16(9-14)22-19(21-15)10-18(24)17-8-12-4-2-3-5-13(12)11-20-17/h2-9,11,23H,10H2,1H3,(H,21,22)
InChIKeyNAJZVGVBBPWMQP-UHFFFAOYSA-N
MW380.43 g/mol
LogP2.91
Rot. Bonds5

About N-[2-(2-isoquinolin-3-yl-2-oxoethyl)-3H-benzimidazol-5-yl]methanesulfonamide

N-[2-(2-isoquinolin-3-yl-2-oxoethyl)-3H-benzimidazol-5-yl]methanesulfonamide (PubChem CID 58190704) has the molecular formula C19H16N4O3S and a molecular weight of 380.43 g/mol. Its IUPAC name is N-[2-(2-isoquinolin-3-yl-2-oxoethyl)-3H-benzimidazol-5-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-(2-isoquinolin-3-yl-2-oxoethyl)-3H-benzimidazol-5-yl]methanesulfonamide
PubChem CID58190704
Molecular FormulaC19H16N4O3S
Molecular Weight380.43 g/mol
Exact Mass380.09
IUPAC NameN-[2-(2-isoquinolin-3-yl-2-oxoethyl)-3H-benzimidazol-5-yl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc2nc(CC(=O)c3cc4ccccc4cn3)[nH]c2c1
InChIInChI=1S/C19H16N4O3S/c1-27(25,26)23-14-6-7-15-16(9-14)22-19(21-15)10-18(24)17-8-12-4-2-3-5-13(12)11-20-17/h2-9,11,23H,10H2,1H3,(H,21,22)
InChIKeyNAJZVGVBBPWMQP-UHFFFAOYSA-N
XLogP2.91
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.43
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

{5-[4-(Dimethylamino)piperidin-1-Yl]-1h-Imidazo[4,5-B]pyridin-2-Yl}[2-(Isoquinolin-4-Yl)pyridin-4-Yl]methanone
CID 49785477
6-cyclopropyl-N-(2-phenyl-3H-benzimidazol-5-yl)-3-(pyrimidin-5-ylamino)pyridine-2-carboxamide
CID 165415031
Nvs-mllt-1
CID 155925910
[4-(4-Methylpiperazin-1-yl)-1H-benzimidazol-2-yl](1-naphthyl)methanone
CID 45488152
[6-[4-(dimethylamino)piperidin-1-yl]-1H-benzimidazol-2-yl]-(2-isoquinolin-4-yl-4-pyridinyl)methanone
CID 49786055
1-Naphthyl(4-piperazin-1-yl-1H-benzimidazol-2-yl)methanone
CID 45488151
(6-Fluoro-1-methylbenzimidazol-2-yl)-[7-fluoro-1-(2-piperazin-1-ylethylsulfonyl)indol-3-yl]methanone
CID 162665336
[6-[4-(dimethylamino)piperidin-1-yl]-1H-benzimidazol-2-yl]-(2-pyridin-3-yl-4-pyridinyl)methanone
CID 49785131
2-quinolin-4-yl-1H-benzo[f]benzimidazole-4,9-dione
CID 145981708
[6-[(dimethylamino)methyl]-1H-benzimidazol-2-yl]-(2-isoquinolin-4-yl-4-pyridinyl)methanone
CID 49785960
(2-isoquinolin-4-yl-4-pyridinyl)-[6-[(4-methylpiperazin-1-yl)methyl]-1H-benzimidazol-2-yl]methanone
CID 49785964
(5-[1,4]diazepan-1-yl-3H-imidazo[4,5-b]pyridine-2-yl)-(2-isoquinolin-4-yl-pyridin-4-yl)-methanone
CID 66599420

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-isoquinolin-3-yl-2-oxoethyl)-3H-benzimidazol-5-yl]methanesulfonamide?
The IUPAC name of N-[2-(2-isoquinolin-3-yl-2-oxoethyl)-3H-benzimidazol-5-yl]methanesulfonamide (CID 58190704) is N-[2-(2-isoquinolin-3-yl-2-oxoethyl)-3H-benzimidazol-5-yl]methanesulfonamide.
What is the SMILES notation for N-[2-(2-isoquinolin-3-yl-2-oxoethyl)-3H-benzimidazol-5-yl]methanesulfonamide?
The canonical SMILES for N-[2-(2-isoquinolin-3-yl-2-oxoethyl)-3H-benzimidazol-5-yl]methanesulfonamide is CS(=O)(=O)Nc1ccc2nc(CC(=O)c3cc4ccccc4cn3)[nH]c2c1.
What is the InChIKey of N-[2-(2-isoquinolin-3-yl-2-oxoethyl)-3H-benzimidazol-5-yl]methanesulfonamide?
The InChIKey is NAJZVGVBBPWMQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O3S/c1-27(25,26)23-14-6-7-15-16(9-14)22-19(21-15)10-18(24)17-8-12-4-2-3-5-13(12)11-20-17/h2-9,11,23H,10H2,1H3,(H,21,22).
What are the key properties of N-[2-(2-isoquinolin-3-yl-2-oxoethyl)-3H-benzimidazol-5-yl]methanesulfonamide?
N-[2-(2-isoquinolin-3-yl-2-oxoethyl)-3H-benzimidazol-5-yl]methanesulfonamide has a molecular weight of 380.43 g/mol, XLogP of 2.91, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-isoquinolin-3-yl-2-oxoethyl)-3H-benzimidazol-5-yl]methanesulfonamide is sourced from PubChem (CID 58190704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).