N-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]benzenesulfonamide

C17H17N7O4S — CID 91542721

IUPACN-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]benzenesulfonamide
SMILESO=[N+]([O-])c1ccc(NCCNc2nccc(NS(=O)(=O)c3ccccc3)n2)nc1
InChIInChI=1S/C17H17N7O4S/c25-24(26)13-6-7-15(21-12-13)18-10-11-20-17-19-9-8-16(22-17)23-29(27,28)14-4-2-1-3-5-14/h1-9,12H,10-11H2,(H,18,21)(H2,19,20,22,23)
InChIKeyWCZSGGOVWOWLFV-UHFFFAOYSA-N
MW415.44 g/mol
LogP2.10
Rot. Bonds9

About N-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]benzenesulfonamide

N-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]benzenesulfonamide (PubChem CID 91542721) has the molecular formula C17H17N7O4S and a molecular weight of 415.44 g/mol. Its IUPAC name is N-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]benzenesulfonamide
PubChem CID91542721
Molecular FormulaC17H17N7O4S
Molecular Weight415.44 g/mol
Exact Mass415.11
IUPAC NameN-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]benzenesulfonamide
SMILESO=[N+]([O-])c1ccc(NCCNc2nccc(NS(=O)(=O)c3ccccc3)n2)nc1
InChIInChI=1S/C17H17N7O4S/c25-24(26)13-6-7-15(21-12-13)18-10-11-20-17-19-9-8-16(22-17)23-29(27,28)14-4-2-1-3-5-14/h1-9,12H,10-11H2,(H,18,21)(H2,19,20,22,23)
InChIKeyWCZSGGOVWOWLFV-UHFFFAOYSA-N
XLogP2.10
TPSA152.04 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.44
LogP ≤ 52.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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'-[4-(benzimidazol-1-yl)pyrimidin-2-yl]-N-(5-nitro-2-pyridinyl)ethane-1,2-diamine
CID 129086145
N'-[4-[(E)-amino-(4-phenyl-3H-1,3-thiazol-2-ylidene)methyl]pyrimidin-2-yl]-N-(5-nitro-2-pyridinyl)ethane-1,2-diamine
CID 67564146
N-(5-nitro-2-pyridinyl)-4-propylbenzenesulfonamide
CID 18774864
N-[2-[1-(3-methoxy-4-phenylphenyl)ethylamino]pyrimidin-4-yl]-4-nitrobenzenesulfonamide
CID 175567096
N-[2-[1-(1-amino-4-phenylcyclohexa-2,4-dien-1-yl)ethylamino]pyrimidin-4-yl]-4-nitrobenzenesulfonamide
CID 175567101
1-[4-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]phenyl]-2-phenylcyclopropane-1-carboxamide
CID 57019058
N'-(5-nitro-4-phenylpyrimidin-2-yl)-N-(5-nitro-2-pyridinyl)ethane-1,2-diamine;4-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]benzamide
CID 87938588
4-[2-[3-[(5-nitro-2-pyridinyl)amino]propylamino]pyrimidin-4-yl]benzamide
CID 22142855
N'-(5-ethyl-4-pyridin-4-ylpyrimidin-2-yl)-N-(5-nitro-2-pyridinyl)ethane-1,2-diamine
CID 157358571
N-(5-methoxy-2-pyridinyl)-4-nitrobenzenesulfonamide
CID 67305769
N-methyl-2-[(5-nitro-2-pyridinyl)amino]ethanesulfonamide
CID 102675378
N'-(5-nitro-2-pyridinyl)-1-phenylethane-1,2-diamine
CID 63120270

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]benzenesulfonamide?
The IUPAC name of N-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]benzenesulfonamide (CID 91542721) is N-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]benzenesulfonamide.
What is the SMILES notation for N-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]benzenesulfonamide?
The canonical SMILES for N-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]benzenesulfonamide is O=[N+]([O-])c1ccc(NCCNc2nccc(NS(=O)(=O)c3ccccc3)n2)nc1.
What is the InChIKey of N-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]benzenesulfonamide?
The InChIKey is WCZSGGOVWOWLFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N7O4S/c25-24(26)13-6-7-15(21-12-13)18-10-11-20-17-19-9-8-16(22-17)23-29(27,28)14-4-2-1-3-5-14/h1-9,12H,10-11H2,(H,18,21)(H2,19,20,22,23).
What are the key properties of N-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]benzenesulfonamide?
N-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]benzenesulfonamide has a molecular weight of 415.44 g/mol, XLogP of 2.10, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]benzenesulfonamide is sourced from PubChem (CID 91542721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).