4-(ethylamino)-N-[2-nitro-1-(propan-2-ylamino)ethenyl]pyridine-3-sulfonamide

C12H19N5O4S — CID 23238853

IUPAC4-(ethylamino)-N-[2-nitro-1-(propan-2-ylamino)ethenyl]pyridine-3-sulfonamide
SMILESCCNc1ccncc1S(=O)(=O)NC(=C[N+](=O)[O-])NC(C)C
InChIInChI=1S/C12H19N5O4S/c1-4-14-10-5-6-13-7-11(10)22(20,21)16-12(8-17(18)19)15-9(2)3/h5-9,15-16H,4H2,1-3H3,(H,13,14)
InChIKeyHVVIZCSJISSNQB-UHFFFAOYSA-N
MW329.38 g/mol
LogP0.87
Rot. Bonds8

About 4-(ethylamino)-N-[2-nitro-1-(propan-2-ylamino)ethenyl]pyridine-3-sulfonamide

4-(ethylamino)-N-[2-nitro-1-(propan-2-ylamino)ethenyl]pyridine-3-sulfonamide (PubChem CID 23238853) has the molecular formula C12H19N5O4S and a molecular weight of 329.38 g/mol. Its IUPAC name is 4-(ethylamino)-N-[2-nitro-1-(propan-2-ylamino)ethenyl]pyridine-3-sulfonamide.

Molecular Properties

Compound Name4-(ethylamino)-N-[2-nitro-1-(propan-2-ylamino)ethenyl]pyridine-3-sulfonamide
PubChem CID23238853
Molecular FormulaC12H19N5O4S
Molecular Weight329.38 g/mol
Exact Mass329.12
IUPAC Name4-(ethylamino)-N-[2-nitro-1-(propan-2-ylamino)ethenyl]pyridine-3-sulfonamide
SMILESCCNc1ccncc1S(=O)(=O)NC(=C[N+](=O)[O-])NC(C)C
InChIInChI=1S/C12H19N5O4S/c1-4-14-10-5-6-13-7-11(10)22(20,21)16-12(8-17(18)19)15-9(2)3/h5-9,15-16H,4H2,1-3H3,(H,13,14)
InChIKeyHVVIZCSJISSNQB-UHFFFAOYSA-N
XLogP0.87
TPSA126.26 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.38
LogP ≤ 50.87
H-Bond Donors ≤ 53
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 4-(ethylamino)-N-[2-nitro-1-(propan-2-ylamino)ethenyl]pyridine-3-sulfonamide?
The IUPAC name of 4-(ethylamino)-N-[2-nitro-1-(propan-2-ylamino)ethenyl]pyridine-3-sulfonamide (CID 23238853) is 4-(ethylamino)-N-[2-nitro-1-(propan-2-ylamino)ethenyl]pyridine-3-sulfonamide.
What is the SMILES notation for 4-(ethylamino)-N-[2-nitro-1-(propan-2-ylamino)ethenyl]pyridine-3-sulfonamide?
The canonical SMILES for 4-(ethylamino)-N-[2-nitro-1-(propan-2-ylamino)ethenyl]pyridine-3-sulfonamide is CCNc1ccncc1S(=O)(=O)NC(=C[N+](=O)[O-])NC(C)C.
What is the InChIKey of 4-(ethylamino)-N-[2-nitro-1-(propan-2-ylamino)ethenyl]pyridine-3-sulfonamide?
The InChIKey is HVVIZCSJISSNQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N5O4S/c1-4-14-10-5-6-13-7-11(10)22(20,21)16-12(8-17(18)19)15-9(2)3/h5-9,15-16H,4H2,1-3H3,(H,13,14).
What are the key properties of 4-(ethylamino)-N-[2-nitro-1-(propan-2-ylamino)ethenyl]pyridine-3-sulfonamide?
4-(ethylamino)-N-[2-nitro-1-(propan-2-ylamino)ethenyl]pyridine-3-sulfonamide has a molecular weight of 329.38 g/mol, XLogP of 0.87, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(ethylamino)-N-[2-nitro-1-(propan-2-ylamino)ethenyl]pyridine-3-sulfonamide is sourced from PubChem (CID 23238853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).