4-nitro-N-propyl-2-(propylamino)benzenesulfonamide

C12H19N3O4S — CID 62148948

IUPAC4-nitro-N-propyl-2-(propylamino)benzenesulfonamide
SMILESCCCNc1cc([N+](=O)[O-])ccc1S(=O)(=O)NCCC
InChIInChI=1S/C12H19N3O4S/c1-3-7-13-11-9-10(15(16)17)5-6-12(11)20(18,19)14-8-4-2/h5-6,9,13-14H,3-4,7-8H2,1-2H3
InChIKeyLSXLWQIOBMGWFR-UHFFFAOYSA-N
MW301.37 g/mol
LogP2.11
Rot. Bonds8

About 4-nitro-N-propyl-2-(propylamino)benzenesulfonamide

4-nitro-N-propyl-2-(propylamino)benzenesulfonamide (PubChem CID 62148948) has the molecular formula C12H19N3O4S and a molecular weight of 301.37 g/mol. Its IUPAC name is 4-nitro-N-propyl-2-(propylamino)benzenesulfonamide.

Molecular Properties

Compound Name4-nitro-N-propyl-2-(propylamino)benzenesulfonamide
PubChem CID62148948
Molecular FormulaC12H19N3O4S
Molecular Weight301.37 g/mol
Exact Mass301.11
IUPAC Name4-nitro-N-propyl-2-(propylamino)benzenesulfonamide
SMILESCCCNc1cc([N+](=O)[O-])ccc1S(=O)(=O)NCCC
InChIInChI=1S/C12H19N3O4S/c1-3-7-13-11-9-10(15(16)17)5-6-12(11)20(18,19)14-8-4-2/h5-6,9,13-14H,3-4,7-8H2,1-2H3
InChIKeyLSXLWQIOBMGWFR-UHFFFAOYSA-N
XLogP2.11
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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Related Compounds

2-(ethylamino)-N-(3-methylsulfanylpropyl)-4-nitrobenzenesulfonamide
CID 63963778
2-methoxy-5-nitro-N-propylbenzenesulfonamide
CID 43213176
N-tert-butyl-5-nitro-2-(propylamino)benzenesulfonamide
CID 62148960
4-nitro-2-(pentylamino)benzenesulfonamide
CID 133462528
N-(cyclopropylmethyl)-2-(ethylamino)-4-nitrobenzenesulfonamide
CID 62149900
N-[2-[ethyl(methyl)amino]ethyl]-2-hydrazinyl-4-nitrobenzenesulfonamide
CID 62635669
N-butyl-2-(ethylamino)-5-nitrobenzenesulfonamide
CID 62148698
N-hexyl-2-methyl-4-nitrobenzenesulfonamide
CID 37477665
2-(methylamino)-N-(3-methylsulfanylpropyl)-4-nitrobenzenesulfonamide
CID 63962710
N-[2-[[2-(methylamino)-4-nitrophenyl]sulfonylamino]ethyl]acetamide
CID 62147494
N,N-diethyl-5-nitro-2-(propylamino)benzenesulfonamide
CID 60634187
N-(4-methoxybutyl)-2-(methylamino)-4-nitrobenzenesulfonamide
CID 62158579

Frequently Asked Questions

What is the IUPAC name of 4-nitro-N-propyl-2-(propylamino)benzenesulfonamide?
The IUPAC name of 4-nitro-N-propyl-2-(propylamino)benzenesulfonamide (CID 62148948) is 4-nitro-N-propyl-2-(propylamino)benzenesulfonamide.
What is the SMILES notation for 4-nitro-N-propyl-2-(propylamino)benzenesulfonamide?
The canonical SMILES for 4-nitro-N-propyl-2-(propylamino)benzenesulfonamide is CCCNc1cc([N+](=O)[O-])ccc1S(=O)(=O)NCCC.
What is the InChIKey of 4-nitro-N-propyl-2-(propylamino)benzenesulfonamide?
The InChIKey is LSXLWQIOBMGWFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O4S/c1-3-7-13-11-9-10(15(16)17)5-6-12(11)20(18,19)14-8-4-2/h5-6,9,13-14H,3-4,7-8H2,1-2H3.
What are the key properties of 4-nitro-N-propyl-2-(propylamino)benzenesulfonamide?
4-nitro-N-propyl-2-(propylamino)benzenesulfonamide has a molecular weight of 301.37 g/mol, XLogP of 2.11, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-N-propyl-2-(propylamino)benzenesulfonamide is sourced from PubChem (CID 62148948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).