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

C21H20N6O4S — CID 142454371

IUPACN,2-dimethyl-N-[(E)-[6-[(1E)-1-(methylideneamino)buta-1,3-dien-2-yl]imidazo[1,2-a]pyridin-3-yl]methylideneamino]-5-nitrobenzenesulfonamide
SMILESC=C/C(=C\N=C)c1ccc2ncc(/C=N/N(C)S(=O)(=O)c3cc([N+](=O)[O-])ccc3C)n2c1
InChIInChI=1S/C21H20N6O4S/c1-5-16(11-22-3)17-7-9-21-23-12-19(26(21)14-17)13-24-25(4)32(30,31)20-10-18(27(28)29)8-6-15(20)2/h5-14H,1,3H2,2,4H3/b16-11+,24-13+
InChIKeyNOZXGNWQZMORGD-GKNBENSOSA-N
MW452.50 g/mol
LogP3.43
Rot. Bonds8

About 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

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 (PubChem CID 142454371) has the molecular formula C21H20N6O4S and a molecular weight of 452.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN,2-dimethyl-N-[(E)-[6-[(1E)-1-(methylideneamino)buta-1,3-dien-2-yl]imidazo[1,2-a]pyridin-3-yl]methylideneamino]-5-nitrobenzenesulfonamide
PubChem CID142454371
Molecular FormulaC21H20N6O4S
Molecular Weight452.50 g/mol
Exact Mass452.13
IUPAC NameN,2-dimethyl-N-[(E)-[6-[(1E)-1-(methylideneamino)buta-1,3-dien-2-yl]imidazo[1,2-a]pyridin-3-yl]methylideneamino]-5-nitrobenzenesulfonamide
SMILESC=C/C(=C\N=C)c1ccc2ncc(/C=N/N(C)S(=O)(=O)c3cc([N+](=O)[O-])ccc3C)n2c1
InChIInChI=1S/C21H20N6O4S/c1-5-16(11-22-3)17-7-9-21-23-12-19(26(21)14-17)13-24-25(4)32(30,31)20-10-18(27(28)29)8-6-15(20)2/h5-14H,1,3H2,2,4H3/b16-11+,24-13+
InChIKeyNOZXGNWQZMORGD-GKNBENSOSA-N
XLogP3.43
TPSA122.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.50
LogP ≤ 53.43
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-1-(6-bromoimidazo[1,2-a]pyridin-3-yl)ethylideneamino]-N,2-dimethyl-5-nitrobenzenesulfonamide
CID 25023750
N-ethyl-2-methyl-5-nitro-N-[(6-pyridin-3-ylimidazo[1,2-a]pyridin-3-yl)methylideneamino]benzenesulfonamide
CID 67194690
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-(6-methyl-3-pyridinyl)imidazo[1,2-a]pyridin-3-yl]methylideneamino]benzenesulfonamide
CID 87304183
5-fluoro-N,2-dimethyl-N-[[6-(1-methylindol-3-yl)imidazo[1,2-a]pyridin-3-yl]methylideneamino]benzenesulfonamide
CID 67193459
N,2-dimethyl-5-nitro-N-[(E)-[5-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]methylideneamino]benzenesulfonamide
CID 25169784
methyl 4-[methyl-(2-methyl-5-nitrophenyl)sulfonylamino]benzoate
CID 100538012
sodium 2-methyl-5-nitrobenzenesulfonic acid
CID 23718308
3,4-difluoro-N-methyl-N-[(6-pyridin-3-ylimidazo[1,2-a]pyridin-3-yl)methylideneamino]benzenesulfonamide
CID 70663569
(6-bromoimidazo[1,2-a]pyridin-3-yl)-ethylidene-[(2-methyl-5-nitrophenyl)sulfonylamino]azanium
CID 71014716
2-bromo-N-methyl-N-[(E)-(6-pyridin-3-ylimidazo[1,2-a]pyridin-3-yl)methylideneamino]benzenesulfonamide
CID 88879803
2-methyl-2-[methyl-(2-methyl-5-nitrophenyl)sulfonylamino]propanoic acid
CID 62817268

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C/C(=C\N=C)c1ccc2ncc(/C=N/N(C)S(=O)(=O)c3cc([N+](=O)[O-])ccc3C)n2c1.
What is the InChIKey of 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?
The InChIKey is NOZXGNWQZMORGD-GKNBENSOSA-N. The full InChI is InChI=1S/C21H20N6O4S/c1-5-16(11-22-3)17-7-9-21-23-12-19(26(21)14-17)13-24-25(4)32(30,31)20-10-18(27(28)29)8-6-15(20)2/h5-14H,1,3H2,2,4H3/b16-11+,24-13+.
What are the key properties of 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?
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 has a molecular weight of 452.50 g/mol, XLogP of 3.43, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 142454371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).