N-[1-(furan-2-yl)ethyl]-2-[(3-nitrophenyl)sulfonylamino]-N-pyridin-2-ylbenzamide;hydrochloride

C24H21ClN4O6S — CID 12006259

IUPACN-[1-(furan-2-yl)ethyl]-2-[(3-nitrophenyl)sulfonylamino]-N-pyridin-2-ylbenzamide;hydrochloride
SMILESCC(c1ccco1)N(C(=O)c1ccccc1NS(=O)(=O)c1cccc([N+](=O)[O-])c1)c1ccccn1.Cl
InChIInChI=1S/C24H20N4O6S.ClH/c1-17(22-12-7-15-34-22)27(23-13-4-5-14-25-23)24(29)20-10-2-3-11-21(20)26-35(32,33)19-9-6-8-18(16-19)28(30)31;/h2-17,26H,1H3;1H
InChIKeyCEBLAGSWBPNEII-UHFFFAOYSA-N
MW528.97 g/mol
LogP5.21
Rot. Bonds8

About N-[1-(furan-2-yl)ethyl]-2-[(3-nitrophenyl)sulfonylamino]-N-pyridin-2-ylbenzamide;hydrochloride

N-[1-(furan-2-yl)ethyl]-2-[(3-nitrophenyl)sulfonylamino]-N-pyridin-2-ylbenzamide;hydrochloride (PubChem CID 12006259) has the molecular formula C24H21ClN4O6S and a molecular weight of 528.97 g/mol. Its IUPAC name is N-[1-(furan-2-yl)ethyl]-2-[(3-nitrophenyl)sulfonylamino]-N-pyridin-2-ylbenzamide;hydrochloride.

Molecular Properties

Compound NameN-[1-(furan-2-yl)ethyl]-2-[(3-nitrophenyl)sulfonylamino]-N-pyridin-2-ylbenzamide;hydrochloride
PubChem CID12006259
Molecular FormulaC24H21ClN4O6S
Molecular Weight528.97 g/mol
Exact Mass528.09
IUPAC NameN-[1-(furan-2-yl)ethyl]-2-[(3-nitrophenyl)sulfonylamino]-N-pyridin-2-ylbenzamide;hydrochloride
SMILESCC(c1ccco1)N(C(=O)c1ccccc1NS(=O)(=O)c1cccc([N+](=O)[O-])c1)c1ccccn1.Cl
InChIInChI=1S/C24H20N4O6S.ClH/c1-17(22-12-7-15-34-22)27(23-13-4-5-14-25-23)24(29)20-10-2-3-11-21(20)26-35(32,33)19-9-6-8-18(16-19)28(30)31;/h2-17,26H,1H3;1H
InChIKeyCEBLAGSWBPNEII-UHFFFAOYSA-N
XLogP5.21
TPSA135.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.97
LogP ≤ 55.21
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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Frequently Asked Questions

What is the IUPAC name of N-[1-(furan-2-yl)ethyl]-2-[(3-nitrophenyl)sulfonylamino]-N-pyridin-2-ylbenzamide;hydrochloride?
The IUPAC name of N-[1-(furan-2-yl)ethyl]-2-[(3-nitrophenyl)sulfonylamino]-N-pyridin-2-ylbenzamide;hydrochloride (CID 12006259) is N-[1-(furan-2-yl)ethyl]-2-[(3-nitrophenyl)sulfonylamino]-N-pyridin-2-ylbenzamide;hydrochloride.
What is the SMILES notation for N-[1-(furan-2-yl)ethyl]-2-[(3-nitrophenyl)sulfonylamino]-N-pyridin-2-ylbenzamide;hydrochloride?
The canonical SMILES for N-[1-(furan-2-yl)ethyl]-2-[(3-nitrophenyl)sulfonylamino]-N-pyridin-2-ylbenzamide;hydrochloride is CC(c1ccco1)N(C(=O)c1ccccc1NS(=O)(=O)c1cccc([N+](=O)[O-])c1)c1ccccn1.Cl.
What is the InChIKey of N-[1-(furan-2-yl)ethyl]-2-[(3-nitrophenyl)sulfonylamino]-N-pyridin-2-ylbenzamide;hydrochloride?
The InChIKey is CEBLAGSWBPNEII-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N4O6S.ClH/c1-17(22-12-7-15-34-22)27(23-13-4-5-14-25-23)24(29)20-10-2-3-11-21(20)26-35(32,33)19-9-6-8-18(16-19)28(30)31;/h2-17,26H,1H3;1H.
What are the key properties of N-[1-(furan-2-yl)ethyl]-2-[(3-nitrophenyl)sulfonylamino]-N-pyridin-2-ylbenzamide;hydrochloride?
N-[1-(furan-2-yl)ethyl]-2-[(3-nitrophenyl)sulfonylamino]-N-pyridin-2-ylbenzamide;hydrochloride has a molecular weight of 528.97 g/mol, XLogP of 5.21, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(furan-2-yl)ethyl]-2-[(3-nitrophenyl)sulfonylamino]-N-pyridin-2-ylbenzamide;hydrochloride is sourced from PubChem (CID 12006259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).