N-ethyl-N-methyl-2-nitro-5-(propylamino)benzenesulfonamide

C12H19N3O4S — CID 62142898

IUPACN-ethyl-N-methyl-2-nitro-5-(propylamino)benzenesulfonamide
SMILESCCCNc1ccc([N+](=O)[O-])c(S(=O)(=O)N(C)CC)c1
InChIInChI=1S/C12H19N3O4S/c1-4-8-13-10-6-7-11(15(16)17)12(9-10)20(18,19)14(3)5-2/h6-7,9,13H,4-5,8H2,1-3H3
InChIKeyGJJAZUZSWCBHFW-UHFFFAOYSA-N
MW301.37 g/mol
LogP2.06
Rot. Bonds7

About N-ethyl-N-methyl-2-nitro-5-(propylamino)benzenesulfonamide

N-ethyl-N-methyl-2-nitro-5-(propylamino)benzenesulfonamide (PubChem CID 62142898) has the molecular formula C12H19N3O4S and a molecular weight of 301.37 g/mol. Its IUPAC name is N-ethyl-N-methyl-2-nitro-5-(propylamino)benzenesulfonamide.

Molecular Properties

Compound NameN-ethyl-N-methyl-2-nitro-5-(propylamino)benzenesulfonamide
PubChem CID62142898
Molecular FormulaC12H19N3O4S
Molecular Weight301.37 g/mol
Exact Mass301.11
IUPAC NameN-ethyl-N-methyl-2-nitro-5-(propylamino)benzenesulfonamide
SMILESCCCNc1ccc([N+](=O)[O-])c(S(=O)(=O)N(C)CC)c1
InChIInChI=1S/C12H19N3O4S/c1-4-8-13-10-6-7-11(15(16)17)12(9-10)20(18,19)14(3)5-2/h6-7,9,13H,4-5,8H2,1-3H3
InChIKeyGJJAZUZSWCBHFW-UHFFFAOYSA-N
XLogP2.06
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 52.06
H-Bond Donors ≤ 51
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

N-ethyl-4-(ethylamino)-N-methyl-2-nitrobenzenesulfonamide
CID 62143928
5-(ethylamino)-N',N'-dimethyl-2-nitrobenzenesulfonohydrazide
CID 83023600
N-cyclopropyl-N-ethyl-5-(ethylamino)-2-nitrobenzenesulfonamide
CID 62143932
5-hydrazinyl-N-(2-hydroxy-2-methylpropyl)-N-methyl-2-nitrobenzenesulfonamide
CID 79379501
N-butan-2-yl-N-ethyl-5-(methylamino)-2-nitrobenzenesulfonamide
CID 62144304
N-ethyl-5-(ethylamino)-2-nitrobenzenesulfonamide
CID 62150565
5-bromo-N-butyl-N-methyl-2-nitrobenzenesulfonamide
CID 54902614
N-(2-ethoxyethyl)-3-methylsulfonyl-4-nitroaniline
CID 133400503
N-tert-butyl-5-(ethylamino)-2-nitrobenzenesulfonamide
CID 62149483
N-methyl-2-nitro-N-propylbenzenesulfonamide
CID 86867161
N-cyclopropyl-5-hydrazinyl-2-nitro-N-propylbenzenesulfonamide
CID 60990037
5-(methylamino)-2-nitro-N-pentylbenzenesulfonamide
CID 62162640

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-methyl-2-nitro-5-(propylamino)benzenesulfonamide?
The IUPAC name of N-ethyl-N-methyl-2-nitro-5-(propylamino)benzenesulfonamide (CID 62142898) is N-ethyl-N-methyl-2-nitro-5-(propylamino)benzenesulfonamide.
What is the SMILES notation for N-ethyl-N-methyl-2-nitro-5-(propylamino)benzenesulfonamide?
The canonical SMILES for N-ethyl-N-methyl-2-nitro-5-(propylamino)benzenesulfonamide is CCCNc1ccc([N+](=O)[O-])c(S(=O)(=O)N(C)CC)c1.
What is the InChIKey of N-ethyl-N-methyl-2-nitro-5-(propylamino)benzenesulfonamide?
The InChIKey is GJJAZUZSWCBHFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O4S/c1-4-8-13-10-6-7-11(15(16)17)12(9-10)20(18,19)14(3)5-2/h6-7,9,13H,4-5,8H2,1-3H3.
What are the key properties of N-ethyl-N-methyl-2-nitro-5-(propylamino)benzenesulfonamide?
N-ethyl-N-methyl-2-nitro-5-(propylamino)benzenesulfonamide has a molecular weight of 301.37 g/mol, XLogP of 2.06, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-methyl-2-nitro-5-(propylamino)benzenesulfonamide is sourced from PubChem (CID 62142898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).