N-ethyl-4-(methylamino)-3-nitrobenzenesulfonamide

C9H13N3O4S — CID 62150216

IUPACN-ethyl-4-(methylamino)-3-nitrobenzenesulfonamide
SMILESCCNS(=O)(=O)c1ccc(NC)c([N+](=O)[O-])c1
InChIInChI=1S/C9H13N3O4S/c1-3-11-17(15,16)7-4-5-8(10-2)9(6-7)12(13)14/h4-6,10-11H,3H2,1-2H3
InChIKeyVVPZSALVVIYQSO-UHFFFAOYSA-N
MW259.29 g/mol
LogP0.93
Rot. Bonds5

About N-ethyl-4-(methylamino)-3-nitrobenzenesulfonamide

N-ethyl-4-(methylamino)-3-nitrobenzenesulfonamide (PubChem CID 62150216) has the molecular formula C9H13N3O4S and a molecular weight of 259.29 g/mol. Its IUPAC name is N-ethyl-4-(methylamino)-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-ethyl-4-(methylamino)-3-nitrobenzenesulfonamide
PubChem CID62150216
Molecular FormulaC9H13N3O4S
Molecular Weight259.29 g/mol
Exact Mass259.06
IUPAC NameN-ethyl-4-(methylamino)-3-nitrobenzenesulfonamide
SMILESCCNS(=O)(=O)c1ccc(NC)c([N+](=O)[O-])c1
InChIInChI=1S/C9H13N3O4S/c1-3-11-17(15,16)7-4-5-8(10-2)9(6-7)12(13)14/h4-6,10-11H,3H2,1-2H3
InChIKeyVVPZSALVVIYQSO-UHFFFAOYSA-N
XLogP0.93
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.29
LogP ≤ 50.93
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

N-ethyl-3-(methylamino)-4-nitrobenzenesulfonamide
CID 82854112
4-(methylamino)-3-nitro-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 62148898
N-methyl-2-[[4-(methylamino)-3-nitrophenyl]sulfonylamino]acetamide
CID 60630712
4-(methylamino)-N-(2-methylsulfanylethyl)-3-nitrobenzenesulfonamide
CID 63961223
N-[2-[ethyl(methyl)amino]ethyl]-4-(methylamino)-3-nitrobenzenesulfonamide
CID 62640031
4-(methylamino)-N-(4-methylpentyl)-3-nitrobenzenesulfonamide
CID 63002612
N-[2-[[4-(methylamino)-3-nitrophenyl]sulfonylamino]ethyl]acetamide
CID 62147495
N-butyl-4-hydrazinyl-3-nitrobenzenesulfonamide
CID 43142157
N-(2,2-dimethylpropyl)-3-(methylamino)-4-nitrobenzenesulfonamide
CID 82847734
4-(ethylamino)-N-(2-methoxypropyl)-3-nitrobenzenesulfonamide
CID 102700446
4-(methylamino)-N-(5-methyl-1,2-oxazol-3-yl)-3-nitrobenzenesulfonamide
CID 62150924
N,N-bis(cyanomethyl)-4-(methylamino)-3-nitrobenzenesulfonamide
CID 62162655

Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-(methylamino)-3-nitrobenzenesulfonamide?
The IUPAC name of N-ethyl-4-(methylamino)-3-nitrobenzenesulfonamide (CID 62150216) is N-ethyl-4-(methylamino)-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-ethyl-4-(methylamino)-3-nitrobenzenesulfonamide?
The canonical SMILES for N-ethyl-4-(methylamino)-3-nitrobenzenesulfonamide is CCNS(=O)(=O)c1ccc(NC)c([N+](=O)[O-])c1.
What is the InChIKey of N-ethyl-4-(methylamino)-3-nitrobenzenesulfonamide?
The InChIKey is VVPZSALVVIYQSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O4S/c1-3-11-17(15,16)7-4-5-8(10-2)9(6-7)12(13)14/h4-6,10-11H,3H2,1-2H3.
What are the key properties of N-ethyl-4-(methylamino)-3-nitrobenzenesulfonamide?
N-ethyl-4-(methylamino)-3-nitrobenzenesulfonamide has a molecular weight of 259.29 g/mol, XLogP of 0.93, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-(methylamino)-3-nitrobenzenesulfonamide is sourced from PubChem (CID 62150216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).