N-cyclopropyl-N-ethyl-5-(ethylamino)-2-nitrobenzenesulfonamide

C13H19N3O4S — CID 62143932

IUPACN-cyclopropyl-N-ethyl-5-(ethylamino)-2-nitrobenzenesulfonamide
SMILESCCNc1ccc([N+](=O)[O-])c(S(=O)(=O)N(CC)C2CC2)c1
InChIInChI=1S/C13H19N3O4S/c1-3-14-10-5-8-12(16(17)18)13(9-10)21(19,20)15(4-2)11-6-7-11/h5,8-9,11,14H,3-4,6-7H2,1-2H3
InChIKeyCEFIRERFRREQJX-UHFFFAOYSA-N
MW313.38 g/mol
LogP2.20
Rot. Bonds7

About N-cyclopropyl-N-ethyl-5-(ethylamino)-2-nitrobenzenesulfonamide

N-cyclopropyl-N-ethyl-5-(ethylamino)-2-nitrobenzenesulfonamide (PubChem CID 62143932) has the molecular formula C13H19N3O4S and a molecular weight of 313.38 g/mol. Its IUPAC name is N-cyclopropyl-N-ethyl-5-(ethylamino)-2-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-cyclopropyl-N-ethyl-5-(ethylamino)-2-nitrobenzenesulfonamide
PubChem CID62143932
Molecular FormulaC13H19N3O4S
Molecular Weight313.38 g/mol
Exact Mass313.11
IUPAC NameN-cyclopropyl-N-ethyl-5-(ethylamino)-2-nitrobenzenesulfonamide
SMILESCCNc1ccc([N+](=O)[O-])c(S(=O)(=O)N(CC)C2CC2)c1
InChIInChI=1S/C13H19N3O4S/c1-3-14-10-5-8-12(16(17)18)13(9-10)21(19,20)15(4-2)11-6-7-11/h5,8-9,11,14H,3-4,6-7H2,1-2H3
InChIKeyCEFIRERFRREQJX-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'}

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Related Compounds

N-cyclopropyl-5-hydrazinyl-2-nitro-N-propylbenzenesulfonamide
CID 60990037
N-cyclopropyl-N-ethyl-4-(ethylamino)-3-nitrobenzenesulfonamide
CID 62143250
N-cyclopropyl-N-ethyl-4-(ethylamino)benzenesulfonamide
CID 62143418
N-ethyl-5-(ethylamino)-2-nitrobenzenesulfonamide
CID 62150565
N-cyclopropyl-N-ethyl-3-hydrazinyl-4-nitrobenzenesulfonamide
CID 82854442
5-(ethylamino)-N',N'-dimethyl-2-nitrobenzenesulfonohydrazide
CID 83023600
N-cyclopropyl-N-ethyl-5-(ethylamino)-2-nitrobenzamide
CID 62169978
N-tert-butyl-5-(ethylamino)-2-nitrobenzenesulfonamide
CID 62149483
N-cyclopropyl-N-ethyl-4-methyl-3-nitrobenzenesulfonamide
CID 24679119
N-ethyl-N-methyl-2-nitro-5-(propylamino)benzenesulfonamide
CID 62142898
5-(ethylamino)-N-(2-methylpropyl)-2-nitrobenzenesulfonamide
CID 62150204
N-ethyl-4-(ethylamino)-N-methyl-2-nitrobenzenesulfonamide
CID 62143928

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-N-ethyl-5-(ethylamino)-2-nitrobenzenesulfonamide?
The IUPAC name of N-cyclopropyl-N-ethyl-5-(ethylamino)-2-nitrobenzenesulfonamide (CID 62143932) is N-cyclopropyl-N-ethyl-5-(ethylamino)-2-nitrobenzenesulfonamide.
What is the SMILES notation for N-cyclopropyl-N-ethyl-5-(ethylamino)-2-nitrobenzenesulfonamide?
The canonical SMILES for N-cyclopropyl-N-ethyl-5-(ethylamino)-2-nitrobenzenesulfonamide is CCNc1ccc([N+](=O)[O-])c(S(=O)(=O)N(CC)C2CC2)c1.
What is the InChIKey of N-cyclopropyl-N-ethyl-5-(ethylamino)-2-nitrobenzenesulfonamide?
The InChIKey is CEFIRERFRREQJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O4S/c1-3-14-10-5-8-12(16(17)18)13(9-10)21(19,20)15(4-2)11-6-7-11/h5,8-9,11,14H,3-4,6-7H2,1-2H3.
What are the key properties of N-cyclopropyl-N-ethyl-5-(ethylamino)-2-nitrobenzenesulfonamide?
N-cyclopropyl-N-ethyl-5-(ethylamino)-2-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-5-(ethylamino)-2-nitrobenzenesulfonamide is sourced from PubChem (CID 62143932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).