N-[(3-benzylimidazo[4,5-b]pyridin-2-yl)methyl]-3-nitrobenzenesulfonamide

C20H17N5O4S — CID 53022372

IUPACN-[(3-benzylimidazo[4,5-b]pyridin-2-yl)methyl]-3-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1cccc(S(=O)(=O)NCc2nc3cccnc3n2Cc2ccccc2)c1
InChIInChI=1S/C20H17N5O4S/c26-25(27)16-8-4-9-17(12-16)30(28,29)22-13-19-23-18-10-5-11-21-20(18)24(19)14-15-6-2-1-3-7-15/h1-12,22H,13-14H2
InChIKeyUAHJUGVRMOIDKI-UHFFFAOYSA-N
MW423.45 g/mol
LogP2.87
Rot. Bonds7

About N-[(3-benzylimidazo[4,5-b]pyridin-2-yl)methyl]-3-nitrobenzenesulfonamide

N-[(3-benzylimidazo[4,5-b]pyridin-2-yl)methyl]-3-nitrobenzenesulfonamide (PubChem CID 53022372) has the molecular formula C20H17N5O4S and a molecular weight of 423.45 g/mol. Its IUPAC name is N-[(3-benzylimidazo[4,5-b]pyridin-2-yl)methyl]-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[(3-benzylimidazo[4,5-b]pyridin-2-yl)methyl]-3-nitrobenzenesulfonamide
PubChem CID53022372
Molecular FormulaC20H17N5O4S
Molecular Weight423.45 g/mol
Exact Mass423.10
IUPAC NameN-[(3-benzylimidazo[4,5-b]pyridin-2-yl)methyl]-3-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1cccc(S(=O)(=O)NCc2nc3cccnc3n2Cc2ccccc2)c1
InChIInChI=1S/C20H17N5O4S/c26-25(27)16-8-4-9-17(12-16)30(28,29)22-13-19-23-18-10-5-11-21-20(18)24(19)14-15-6-2-1-3-7-15/h1-12,22H,13-14H2
InChIKeyUAHJUGVRMOIDKI-UHFFFAOYSA-N
XLogP2.87
TPSA120.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.45
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(3-benzylimidazo[4,5-b]pyridin-2-yl)methyl]-3-methoxybenzenesulfonamide
CID 53022613
N-[[3-[(3-methylphenyl)methyl]imidazo[4,5-b]pyridin-2-yl]methyl]-4-(2-methylpropyl)benzenesulfonamide
CID 53020746
N-[[3-[(4-fluorophenyl)methyl]imidazo[4,5-b]pyridin-2-yl]methyl]-4-propylbenzenesulfonamide
CID 53021069
2-chloro-N-[[3-[(4-methylphenyl)methyl]imidazo[4,5-b]pyridin-2-yl]methyl]benzenesulfonamide
CID 53020666
3-chloro-N-[(3-methylimidazo[4,5-b]pyridin-2-yl)methyl]benzenesulfonamide
CID 156599916
4-chloro-N-[(3-propylimidazo[4,5-b]pyridin-2-yl)methyl]benzenesulfonamide
CID 53021046
4-methoxy-N-[[3-[(2-methoxyphenyl)methyl]imidazo[4,5-b]pyridin-2-yl]methyl]benzenesulfonamide
CID 53020721
N-[(3-ethylimidazo[4,5-b]pyridin-2-yl)methyl]-4-propylbenzenesulfonamide
CID 53022481
N-[(3-benzylimidazo[4,5-b]pyridin-2-yl)methyl]-2-methylpropanamide
CID 53020555
N-[(3-propan-2-ylimidazo[4,5-b]pyridin-2-yl)methyl]benzenesulfonamide
CID 53021024
N-[(3-ethylimidazo[4,5-b]pyridin-2-yl)methyl]-4-methoxybenzenesulfonamide
CID 53021036
3,4-dimethoxy-N-[[3-(2-methylpropyl)imidazo[4,5-b]pyridin-2-yl]methyl]benzenesulfonamide
CID 53021058

Frequently Asked Questions

What is the IUPAC name of N-[(3-benzylimidazo[4,5-b]pyridin-2-yl)methyl]-3-nitrobenzenesulfonamide?
The IUPAC name of N-[(3-benzylimidazo[4,5-b]pyridin-2-yl)methyl]-3-nitrobenzenesulfonamide (CID 53022372) is N-[(3-benzylimidazo[4,5-b]pyridin-2-yl)methyl]-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-[(3-benzylimidazo[4,5-b]pyridin-2-yl)methyl]-3-nitrobenzenesulfonamide?
The canonical SMILES for N-[(3-benzylimidazo[4,5-b]pyridin-2-yl)methyl]-3-nitrobenzenesulfonamide is O=[N+]([O-])c1cccc(S(=O)(=O)NCc2nc3cccnc3n2Cc2ccccc2)c1.
What is the InChIKey of N-[(3-benzylimidazo[4,5-b]pyridin-2-yl)methyl]-3-nitrobenzenesulfonamide?
The InChIKey is UAHJUGVRMOIDKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5O4S/c26-25(27)16-8-4-9-17(12-16)30(28,29)22-13-19-23-18-10-5-11-21-20(18)24(19)14-15-6-2-1-3-7-15/h1-12,22H,13-14H2.
What are the key properties of N-[(3-benzylimidazo[4,5-b]pyridin-2-yl)methyl]-3-nitrobenzenesulfonamide?
N-[(3-benzylimidazo[4,5-b]pyridin-2-yl)methyl]-3-nitrobenzenesulfonamide has a molecular weight of 423.45 g/mol, XLogP of 2.87, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-benzylimidazo[4,5-b]pyridin-2-yl)methyl]-3-nitrobenzenesulfonamide is sourced from PubChem (CID 53022372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).