N-cyclopropyl-N-ethyl-4-(ethylamino)-3-nitrobenzenesulfonamide

C13H19N3O4S — CID 62143250

IUPACN-cyclopropyl-N-ethyl-4-(ethylamino)-3-nitrobenzenesulfonamide
SMILESCCNc1ccc(S(=O)(=O)N(CC)C2CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C13H19N3O4S/c1-3-14-12-8-7-11(9-13(12)16(17)18)21(19,20)15(4-2)10-5-6-10/h7-10,14H,3-6H2,1-2H3
InChIKeyKCHXCIAKQQZMSH-UHFFFAOYSA-N
MW313.38 g/mol
LogP2.20
Rot. Bonds7

About N-cyclopropyl-N-ethyl-4-(ethylamino)-3-nitrobenzenesulfonamide

N-cyclopropyl-N-ethyl-4-(ethylamino)-3-nitrobenzenesulfonamide (PubChem CID 62143250) has the molecular formula C13H19N3O4S and a molecular weight of 313.38 g/mol. Its IUPAC name is N-cyclopropyl-N-ethyl-4-(ethylamino)-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-cyclopropyl-N-ethyl-4-(ethylamino)-3-nitrobenzenesulfonamide
PubChem CID62143250
Molecular FormulaC13H19N3O4S
Molecular Weight313.38 g/mol
Exact Mass313.11
IUPAC NameN-cyclopropyl-N-ethyl-4-(ethylamino)-3-nitrobenzenesulfonamide
SMILESCCNc1ccc(S(=O)(=O)N(CC)C2CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C13H19N3O4S/c1-3-14-12-8-7-11(9-13(12)16(17)18)21(19,20)15(4-2)10-5-6-10/h7-10,14H,3-6H2,1-2H3
InChIKeyKCHXCIAKQQZMSH-UHFFFAOYSA-N
XLogP2.20
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 52.20
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'}

Analyze N-cyclopropyl-N-ethyl-4-(ethylamino)-3-nitrobenzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-cyclopropyl-N-ethyl-4-methyl-3-nitrobenzenesulfonamide
CID 24679119
N-cyclopropyl-N-ethyl-3-hydrazinyl-4-nitrobenzenesulfonamide
CID 82854442
N-cyclopropyl-N-ethyl-4-methoxy-3-nitrobenzenesulfonamide
CID 24679110
N-ethyl-4-(ethylamino)-3-nitro-N-propan-2-ylbenzenesulfonamide
CID 62144793
N-cyclopropyl-N-ethyl-5-(ethylamino)-2-nitrobenzenesulfonamide
CID 62143932
4-(ethylamino)-N-methyl-3-nitro-N-propan-2-ylbenzenesulfonamide
CID 62149032
N-cyclopropyl-N-(2-hydroxyethyl)-4-(methylamino)-3-nitrobenzenesulfonamide
CID 62151398
N,N-diethyl-3-(ethylamino)-4-nitrobenzenesulfonamide
CID 82854182
N-cyclopropyl-N-ethyl-4-(ethylamino)benzenesulfonamide
CID 62143418
4-(cyclopropylamino)-N,N-diethyl-3-nitrobenzenesulfonamide
CID 9281730
4-(ethylamino)-N-(2-hydroxypropyl)-N-methyl-3-nitrobenzenesulfonamide
CID 62337410
N-cyclohexyl-N-ethyl-4-nitrobenzenesulfonamide
CID 3319709

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-N-ethyl-4-(ethylamino)-3-nitrobenzenesulfonamide?
The IUPAC name of N-cyclopropyl-N-ethyl-4-(ethylamino)-3-nitrobenzenesulfonamide (CID 62143250) is N-cyclopropyl-N-ethyl-4-(ethylamino)-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-cyclopropyl-N-ethyl-4-(ethylamino)-3-nitrobenzenesulfonamide?
The canonical SMILES for N-cyclopropyl-N-ethyl-4-(ethylamino)-3-nitrobenzenesulfonamide is CCNc1ccc(S(=O)(=O)N(CC)C2CC2)cc1[N+](=O)[O-].
What is the InChIKey of N-cyclopropyl-N-ethyl-4-(ethylamino)-3-nitrobenzenesulfonamide?
The InChIKey is KCHXCIAKQQZMSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O4S/c1-3-14-12-8-7-11(9-13(12)16(17)18)21(19,20)15(4-2)10-5-6-10/h7-10,14H,3-6H2,1-2H3.
What are the key properties of N-cyclopropyl-N-ethyl-4-(ethylamino)-3-nitrobenzenesulfonamide?
N-cyclopropyl-N-ethyl-4-(ethylamino)-3-nitrobenzenesulfonamide has a molecular weight of 313.38 g/mol, XLogP of 2.20, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-N-ethyl-4-(ethylamino)-3-nitrobenzenesulfonamide is sourced from PubChem (CID 62143250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).