2-(ethylamino)-N-methyl-4-nitro-N-propan-2-ylbenzenesulfonamide

C12H19N3O4S — CID 62150954

IUPAC2-(ethylamino)-N-methyl-4-nitro-N-propan-2-ylbenzenesulfonamide
SMILESCCNc1cc([N+](=O)[O-])ccc1S(=O)(=O)N(C)C(C)C
InChIInChI=1S/C12H19N3O4S/c1-5-13-11-8-10(15(16)17)6-7-12(11)20(18,19)14(4)9(2)3/h6-9,13H,5H2,1-4H3
InChIKeyUDBVZOABNFCEFC-UHFFFAOYSA-N
MW301.37 g/mol
LogP2.06
Rot. Bonds6

About 2-(ethylamino)-N-methyl-4-nitro-N-propan-2-ylbenzenesulfonamide

2-(ethylamino)-N-methyl-4-nitro-N-propan-2-ylbenzenesulfonamide (PubChem CID 62150954) has the molecular formula C12H19N3O4S and a molecular weight of 301.37 g/mol. Its IUPAC name is 2-(ethylamino)-N-methyl-4-nitro-N-propan-2-ylbenzenesulfonamide.

Molecular Properties

Compound Name2-(ethylamino)-N-methyl-4-nitro-N-propan-2-ylbenzenesulfonamide
PubChem CID62150954
Molecular FormulaC12H19N3O4S
Molecular Weight301.37 g/mol
Exact Mass301.11
IUPAC Name2-(ethylamino)-N-methyl-4-nitro-N-propan-2-ylbenzenesulfonamide
SMILESCCNc1cc([N+](=O)[O-])ccc1S(=O)(=O)N(C)C(C)C
InChIInChI=1S/C12H19N3O4S/c1-5-13-11-8-10(15(16)17)6-7-12(11)20(18,19)14(4)9(2)3/h6-9,13H,5H2,1-4H3
InChIKeyUDBVZOABNFCEFC-UHFFFAOYSA-N
XLogP2.06
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
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

2-(ethylamino)-N-(1-hydroxypropan-2-yl)-N-methyl-4-nitrobenzenesulfonamide
CID 104554239
2-(ethylamino)-4-nitrobenzenesulfonic acid
CID 14833051
4-(ethylamino)-N-methyl-3-nitro-N-propan-2-ylbenzenesulfonamide
CID 62149032
N-methyl-2-(methylamino)-4-nitro-N-pentan-2-ylbenzenesulfonamide
CID 62147014
2-(ethylamino)-N,N-dimethyl-5-nitrobenzenesulfonamide
CID 62148765
N-methyl-2-(methylamino)-N-(3-methylbutan-2-yl)-4-nitrobenzenesulfonamide
CID 62145933
N-(1-cyclopropylethyl)-2-(ethylamino)-4-nitrobenzenesulfonamide
CID 62147833
N-(1-aminopropan-2-yl)-N,2-dimethyl-4-nitrobenzenesulfonamide;hydrochloride
CID 119982869
2-hydrazinyl-N,N-dimethyl-4-nitrobenzenesulfonamide
CID 43142166
2-(ethylamino)-5-nitro-N-propan-2-ylbenzenesulfonamide
CID 62148796
2-chloro-N-ethyl-5-nitroaniline
CID 43718971
N-cyclobutyl-2-(ethylamino)-4-nitrobenzenesulfonamide
CID 62413872

Frequently Asked Questions

What is the IUPAC name of 2-(ethylamino)-N-methyl-4-nitro-N-propan-2-ylbenzenesulfonamide?
The IUPAC name of 2-(ethylamino)-N-methyl-4-nitro-N-propan-2-ylbenzenesulfonamide (CID 62150954) is 2-(ethylamino)-N-methyl-4-nitro-N-propan-2-ylbenzenesulfonamide.
What is the SMILES notation for 2-(ethylamino)-N-methyl-4-nitro-N-propan-2-ylbenzenesulfonamide?
The canonical SMILES for 2-(ethylamino)-N-methyl-4-nitro-N-propan-2-ylbenzenesulfonamide is CCNc1cc([N+](=O)[O-])ccc1S(=O)(=O)N(C)C(C)C.
What is the InChIKey of 2-(ethylamino)-N-methyl-4-nitro-N-propan-2-ylbenzenesulfonamide?
The InChIKey is UDBVZOABNFCEFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O4S/c1-5-13-11-8-10(15(16)17)6-7-12(11)20(18,19)14(4)9(2)3/h6-9,13H,5H2,1-4H3.
What are the key properties of 2-(ethylamino)-N-methyl-4-nitro-N-propan-2-ylbenzenesulfonamide?
2-(ethylamino)-N-methyl-4-nitro-N-propan-2-ylbenzenesulfonamide has a molecular weight of 301.37 g/mol, XLogP of 2.06, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(ethylamino)-N-methyl-4-nitro-N-propan-2-ylbenzenesulfonamide is sourced from PubChem (CID 62150954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).