4-(ethylamino)-N,N-dimethyl-3-nitrobenzenesulfonamide

C10H15N3O4S — CID 3118068

IUPAC4-(ethylamino)-N,N-dimethyl-3-nitrobenzenesulfonamide
SMILESCCNc1ccc(S(=O)(=O)N(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C10H15N3O4S/c1-4-11-9-6-5-8(7-10(9)13(14)15)18(16,17)12(2)3/h5-7,11H,4H2,1-3H3
InChIKeyUQQDFOPSMKZERR-UHFFFAOYSA-N
MW273.31 g/mol
LogP1.28
Rot. Bonds5

About 4-(ethylamino)-N,N-dimethyl-3-nitrobenzenesulfonamide

4-(ethylamino)-N,N-dimethyl-3-nitrobenzenesulfonamide (PubChem CID 3118068) has the molecular formula C10H15N3O4S and a molecular weight of 273.31 g/mol. Its IUPAC name is 4-(ethylamino)-N,N-dimethyl-3-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-(ethylamino)-N,N-dimethyl-3-nitrobenzenesulfonamide
PubChem CID3118068
Molecular FormulaC10H15N3O4S
Molecular Weight273.31 g/mol
Exact Mass273.08
IUPAC Name4-(ethylamino)-N,N-dimethyl-3-nitrobenzenesulfonamide
SMILESCCNc1ccc(S(=O)(=O)N(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C10H15N3O4S/c1-4-11-9-6-5-8(7-10(9)13(14)15)18(16,17)12(2)3/h5-7,11H,4H2,1-3H3
InChIKeyUQQDFOPSMKZERR-UHFFFAOYSA-N
XLogP1.28
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.31
LogP ≤ 51.28
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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Frequently Asked Questions

What is the IUPAC name of 4-(ethylamino)-N,N-dimethyl-3-nitrobenzenesulfonamide?
The IUPAC name of 4-(ethylamino)-N,N-dimethyl-3-nitrobenzenesulfonamide (CID 3118068) is 4-(ethylamino)-N,N-dimethyl-3-nitrobenzenesulfonamide.
What is the SMILES notation for 4-(ethylamino)-N,N-dimethyl-3-nitrobenzenesulfonamide?
The canonical SMILES for 4-(ethylamino)-N,N-dimethyl-3-nitrobenzenesulfonamide is CCNc1ccc(S(=O)(=O)N(C)C)cc1[N+](=O)[O-].
What is the InChIKey of 4-(ethylamino)-N,N-dimethyl-3-nitrobenzenesulfonamide?
The InChIKey is UQQDFOPSMKZERR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3O4S/c1-4-11-9-6-5-8(7-10(9)13(14)15)18(16,17)12(2)3/h5-7,11H,4H2,1-3H3.
What are the key properties of 4-(ethylamino)-N,N-dimethyl-3-nitrobenzenesulfonamide?
4-(ethylamino)-N,N-dimethyl-3-nitrobenzenesulfonamide has a molecular weight of 273.31 g/mol, XLogP of 1.28, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(ethylamino)-N,N-dimethyl-3-nitrobenzenesulfonamide is sourced from PubChem (CID 3118068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).