N-ethyl-2-methyl-5-nitro-N-[(6-pyridin-3-ylimidazo[1,2-a]pyridin-3-yl)methylideneamino]benzenesulfonamide

C22H20N6O4S — CID 67194690

IUPACN-ethyl-2-methyl-5-nitro-N-[(6-pyridin-3-ylimidazo[1,2-a]pyridin-3-yl)methylideneamino]benzenesulfonamide
SMILESCCN(N=Cc1cnc2ccc(-c3cccnc3)cn12)S(=O)(=O)c1cc([N+](=O)[O-])ccc1C
InChIInChI=1S/C22H20N6O4S/c1-3-27(33(31,32)21-11-19(28(29)30)8-6-16(21)2)25-14-20-13-24-22-9-7-18(15-26(20)22)17-5-4-10-23-12-17/h4-15H,3H2,1-2H3
InChIKeyCUGTXLFHVBAPNG-UHFFFAOYSA-N
MW464.51 g/mol
LogP3.66
Rot. Bonds7

About N-ethyl-2-methyl-5-nitro-N-[(6-pyridin-3-ylimidazo[1,2-a]pyridin-3-yl)methylideneamino]benzenesulfonamide

N-ethyl-2-methyl-5-nitro-N-[(6-pyridin-3-ylimidazo[1,2-a]pyridin-3-yl)methylideneamino]benzenesulfonamide (PubChem CID 67194690) has the molecular formula C22H20N6O4S and a molecular weight of 464.51 g/mol. Its IUPAC name is N-ethyl-2-methyl-5-nitro-N-[(6-pyridin-3-ylimidazo[1,2-a]pyridin-3-yl)methylideneamino]benzenesulfonamide.

Molecular Properties

Compound NameN-ethyl-2-methyl-5-nitro-N-[(6-pyridin-3-ylimidazo[1,2-a]pyridin-3-yl)methylideneamino]benzenesulfonamide
PubChem CID67194690
Molecular FormulaC22H20N6O4S
Molecular Weight464.51 g/mol
Exact Mass464.13
IUPAC NameN-ethyl-2-methyl-5-nitro-N-[(6-pyridin-3-ylimidazo[1,2-a]pyridin-3-yl)methylideneamino]benzenesulfonamide
SMILESCCN(N=Cc1cnc2ccc(-c3cccnc3)cn12)S(=O)(=O)c1cc([N+](=O)[O-])ccc1C
InChIInChI=1S/C22H20N6O4S/c1-3-27(33(31,32)21-11-19(28(29)30)8-6-16(21)2)25-14-20-13-24-22-9-7-18(15-26(20)22)17-5-4-10-23-12-17/h4-15H,3H2,1-2H3
InChIKeyCUGTXLFHVBAPNG-UHFFFAOYSA-N
XLogP3.66
TPSA123.07 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.51
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N,2,5-trimethyl-N-[(E)-(6-pyridin-3-ylimidazo[1,2-a]pyridin-3-yl)methylideneamino]benzenesulfonamide
CID 52939360
N,2-dimethyl-N-[(E)-(6-pyridin-3-ylimidazo[1,2-a]pyridin-3-yl)methylideneamino]benzenesulfonamide
CID 52939477
3,4-difluoro-N-methyl-N-[(6-pyridin-3-ylimidazo[1,2-a]pyridin-3-yl)methylideneamino]benzenesulfonamide
CID 70663569
N-methyl-N-[(6-pyridin-3-ylimidazo[1,2-a]pyridin-3-yl)methylideneamino]pyridine-3-sulfonamide
CID 70663394
4-fluoro-N-methyl-N-[(6-pyridin-3-ylimidazo[1,2-a]pyridin-3-yl)methylideneamino]benzenesulfonamide
CID 70663673
4-iodo-N-methyl-N-[(6-pyridin-3-ylimidazo[1,2-a]pyridin-3-yl)methylideneamino]benzenesulfonamide
CID 67193043
2-bromo-N-methyl-N-[(E)-(6-pyridin-3-ylimidazo[1,2-a]pyridin-3-yl)methylideneamino]benzenesulfonamide
CID 88879803
N,2-dimethyl-N-[(E)-[6-(6-methyl-3-pyridinyl)imidazo[1,2-a]pyridin-3-yl]methylideneamino]benzenesulfonamide
CID 87304183
N,2-dimethyl-N-[(E)-[6-[(1E)-1-(methylideneamino)buta-1,3-dien-2-yl]imidazo[1,2-a]pyridin-3-yl]methylideneamino]-5-nitrobenzenesulfonamide
CID 142454371
2-bromo-N-methyl-N-[(E)-(6-pyridin-3-ylimidazo[1,2-a]pyridin-3-yl)methylideneamino]-5-(trifluoromethyl)benzenesulfonamide
CID 52939481
2-bromo-4,6-difluoro-N-methyl-N-[(6-pyridin-3-ylimidazo[1,2-a]pyridin-3-yl)methylideneamino]benzenesulfonamide
CID 70663339
N-[(5-cyanopyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-N-ethyl-2-methyl-5-nitrobenzenesulfonamide
CID 68501801

Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-methyl-5-nitro-N-[(6-pyridin-3-ylimidazo[1,2-a]pyridin-3-yl)methylideneamino]benzenesulfonamide?
The IUPAC name of N-ethyl-2-methyl-5-nitro-N-[(6-pyridin-3-ylimidazo[1,2-a]pyridin-3-yl)methylideneamino]benzenesulfonamide (CID 67194690) is N-ethyl-2-methyl-5-nitro-N-[(6-pyridin-3-ylimidazo[1,2-a]pyridin-3-yl)methylideneamino]benzenesulfonamide.
What is the SMILES notation for N-ethyl-2-methyl-5-nitro-N-[(6-pyridin-3-ylimidazo[1,2-a]pyridin-3-yl)methylideneamino]benzenesulfonamide?
The canonical SMILES for N-ethyl-2-methyl-5-nitro-N-[(6-pyridin-3-ylimidazo[1,2-a]pyridin-3-yl)methylideneamino]benzenesulfonamide is CCN(N=Cc1cnc2ccc(-c3cccnc3)cn12)S(=O)(=O)c1cc([N+](=O)[O-])ccc1C.
What is the InChIKey of N-ethyl-2-methyl-5-nitro-N-[(6-pyridin-3-ylimidazo[1,2-a]pyridin-3-yl)methylideneamino]benzenesulfonamide?
The InChIKey is CUGTXLFHVBAPNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N6O4S/c1-3-27(33(31,32)21-11-19(28(29)30)8-6-16(21)2)25-14-20-13-24-22-9-7-18(15-26(20)22)17-5-4-10-23-12-17/h4-15H,3H2,1-2H3.
What are the key properties of N-ethyl-2-methyl-5-nitro-N-[(6-pyridin-3-ylimidazo[1,2-a]pyridin-3-yl)methylideneamino]benzenesulfonamide?
N-ethyl-2-methyl-5-nitro-N-[(6-pyridin-3-ylimidazo[1,2-a]pyridin-3-yl)methylideneamino]benzenesulfonamide has a molecular weight of 464.51 g/mol, XLogP of 3.66, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-methyl-5-nitro-N-[(6-pyridin-3-ylimidazo[1,2-a]pyridin-3-yl)methylideneamino]benzenesulfonamide is sourced from PubChem (CID 67194690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).