N-[(E)-1-(6-bromo-2-methylimidazo[1,2-a]pyridin-3-yl)ethylideneamino]-N,2-dimethyl-5-nitrobenzenesulfonamide

C18H18BrN5O4S — CID 25023749

IUPACN-[(E)-1-(6-bromo-2-methylimidazo[1,2-a]pyridin-3-yl)ethylideneamino]-N,2-dimethyl-5-nitrobenzenesulfonamide
SMILESC/C(=N\N(C)S(=O)(=O)c1cc([N+](=O)[O-])ccc1C)c1c(C)nc2ccc(Br)cn12
InChIInChI=1S/C18H18BrN5O4S/c1-11-5-7-15(24(25)26)9-16(11)29(27,28)22(4)21-13(3)18-12(2)20-17-8-6-14(19)10-23(17)18/h5-10H,1-4H3/b21-13+
InChIKeyFYUHZYNBDLUSDY-FYJGNVAPSA-N
MW480.34 g/mol
LogP3.67
Rot. Bonds5

About N-[(E)-1-(6-bromo-2-methylimidazo[1,2-a]pyridin-3-yl)ethylideneamino]-N,2-dimethyl-5-nitrobenzenesulfonamide

N-[(E)-1-(6-bromo-2-methylimidazo[1,2-a]pyridin-3-yl)ethylideneamino]-N,2-dimethyl-5-nitrobenzenesulfonamide (PubChem CID 25023749) has the molecular formula C18H18BrN5O4S and a molecular weight of 480.34 g/mol. Its IUPAC name is N-[(E)-1-(6-bromo-2-methylimidazo[1,2-a]pyridin-3-yl)ethylideneamino]-N,2-dimethyl-5-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[(E)-1-(6-bromo-2-methylimidazo[1,2-a]pyridin-3-yl)ethylideneamino]-N,2-dimethyl-5-nitrobenzenesulfonamide
PubChem CID25023749
Molecular FormulaC18H18BrN5O4S
Molecular Weight480.34 g/mol
Exact Mass479.03
IUPAC NameN-[(E)-1-(6-bromo-2-methylimidazo[1,2-a]pyridin-3-yl)ethylideneamino]-N,2-dimethyl-5-nitrobenzenesulfonamide
SMILESC/C(=N\N(C)S(=O)(=O)c1cc([N+](=O)[O-])ccc1C)c1c(C)nc2ccc(Br)cn12
InChIInChI=1S/C18H18BrN5O4S/c1-11-5-7-15(24(25)26)9-16(11)29(27,28)22(4)21-13(3)18-12(2)20-17-8-6-14(19)10-23(17)18/h5-10H,1-4H3/b21-13+
InChIKeyFYUHZYNBDLUSDY-FYJGNVAPSA-N
XLogP3.67
TPSA110.18 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.34
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-(6-bromo-2-methylimidazo[1,2-a]pyridin-3-yl)ethylideneamino]-N,2-dimethyl-5-nitrobenzenesulfonamide?
The IUPAC name of N-[(E)-1-(6-bromo-2-methylimidazo[1,2-a]pyridin-3-yl)ethylideneamino]-N,2-dimethyl-5-nitrobenzenesulfonamide (CID 25023749) is N-[(E)-1-(6-bromo-2-methylimidazo[1,2-a]pyridin-3-yl)ethylideneamino]-N,2-dimethyl-5-nitrobenzenesulfonamide.
What is the SMILES notation for N-[(E)-1-(6-bromo-2-methylimidazo[1,2-a]pyridin-3-yl)ethylideneamino]-N,2-dimethyl-5-nitrobenzenesulfonamide?
The canonical SMILES for N-[(E)-1-(6-bromo-2-methylimidazo[1,2-a]pyridin-3-yl)ethylideneamino]-N,2-dimethyl-5-nitrobenzenesulfonamide is C/C(=N\N(C)S(=O)(=O)c1cc([N+](=O)[O-])ccc1C)c1c(C)nc2ccc(Br)cn12.
What is the InChIKey of N-[(E)-1-(6-bromo-2-methylimidazo[1,2-a]pyridin-3-yl)ethylideneamino]-N,2-dimethyl-5-nitrobenzenesulfonamide?
The InChIKey is FYUHZYNBDLUSDY-FYJGNVAPSA-N. The full InChI is InChI=1S/C18H18BrN5O4S/c1-11-5-7-15(24(25)26)9-16(11)29(27,28)22(4)21-13(3)18-12(2)20-17-8-6-14(19)10-23(17)18/h5-10H,1-4H3/b21-13+.
What are the key properties of N-[(E)-1-(6-bromo-2-methylimidazo[1,2-a]pyridin-3-yl)ethylideneamino]-N,2-dimethyl-5-nitrobenzenesulfonamide?
N-[(E)-1-(6-bromo-2-methylimidazo[1,2-a]pyridin-3-yl)ethylideneamino]-N,2-dimethyl-5-nitrobenzenesulfonamide has a molecular weight of 480.34 g/mol, XLogP of 3.67, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-(6-bromo-2-methylimidazo[1,2-a]pyridin-3-yl)ethylideneamino]-N,2-dimethyl-5-nitrobenzenesulfonamide is sourced from PubChem (CID 25023749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).