N-butyl-2-(ethylamino)-5-nitrobenzenesulfonamide

C12H19N3O4S — CID 62148698

IUPACN-butyl-2-(ethylamino)-5-nitrobenzenesulfonamide
SMILESCCCCNS(=O)(=O)c1cc([N+](=O)[O-])ccc1NCC
InChIInChI=1S/C12H19N3O4S/c1-3-5-8-14-20(18,19)12-9-10(15(16)17)6-7-11(12)13-4-2/h6-7,9,13-14H,3-5,8H2,1-2H3
InChIKeyPRYCRSZBWKOSTA-UHFFFAOYSA-N
MW301.37 g/mol
LogP2.11
Rot. Bonds8

About N-butyl-2-(ethylamino)-5-nitrobenzenesulfonamide

N-butyl-2-(ethylamino)-5-nitrobenzenesulfonamide (PubChem CID 62148698) has the molecular formula C12H19N3O4S and a molecular weight of 301.37 g/mol. Its IUPAC name is N-butyl-2-(ethylamino)-5-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-butyl-2-(ethylamino)-5-nitrobenzenesulfonamide
PubChem CID62148698
Molecular FormulaC12H19N3O4S
Molecular Weight301.37 g/mol
Exact Mass301.11
IUPAC NameN-butyl-2-(ethylamino)-5-nitrobenzenesulfonamide
SMILESCCCCNS(=O)(=O)c1cc([N+](=O)[O-])ccc1NCC
InChIInChI=1S/C12H19N3O4S/c1-3-5-8-14-20(18,19)12-9-10(15(16)17)6-7-11(12)13-4-2/h6-7,9,13-14H,3-5,8H2,1-2H3
InChIKeyPRYCRSZBWKOSTA-UHFFFAOYSA-N
XLogP2.11
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(butylamino)-N-methyl-5-nitrobenzenesulfonamide
CID 155168019
N-butyl-2-ethylsulfonyl-4-nitroaniline
CID 165086267
2-(ethylamino)-5-nitro-N-propan-2-ylbenzenesulfonamide
CID 62148796
2-(ethylamino)-N-(3-methylsulfanylpropyl)-4-nitrobenzenesulfonamide
CID 63963778
N-tert-butyl-5-nitro-2-(propylamino)benzenesulfonamide
CID 62148960
2-(ethylamino)-5-nitro-N-pentan-3-ylbenzenesulfonamide
CID 62149857
N-hexyl-2-methyl-4-nitrobenzenesulfonamide
CID 37477665
2-(ethylamino)-N,N-dimethyl-5-nitrobenzenesulfonamide
CID 62148765
N-(4-methoxybutyl)-2-(methylamino)-5-nitrobenzenesulfonamide
CID 62158578
N-[3-(ethylsulfonylamino)propyl]-2-methyl-5-nitrobenzenesulfonamide
CID 49459735
4-nitro-N-propyl-2-(propylamino)benzenesulfonamide
CID 62148948
N-butyl-4-(ethylamino)-2-nitrobenzenesulfonamide
CID 62148528

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-(ethylamino)-5-nitrobenzenesulfonamide?
The IUPAC name of N-butyl-2-(ethylamino)-5-nitrobenzenesulfonamide (CID 62148698) is N-butyl-2-(ethylamino)-5-nitrobenzenesulfonamide.
What is the SMILES notation for N-butyl-2-(ethylamino)-5-nitrobenzenesulfonamide?
The canonical SMILES for N-butyl-2-(ethylamino)-5-nitrobenzenesulfonamide is CCCCNS(=O)(=O)c1cc([N+](=O)[O-])ccc1NCC.
What is the InChIKey of N-butyl-2-(ethylamino)-5-nitrobenzenesulfonamide?
The InChIKey is PRYCRSZBWKOSTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O4S/c1-3-5-8-14-20(18,19)12-9-10(15(16)17)6-7-11(12)13-4-2/h6-7,9,13-14H,3-5,8H2,1-2H3.
What are the key properties of N-butyl-2-(ethylamino)-5-nitrobenzenesulfonamide?
N-butyl-2-(ethylamino)-5-nitrobenzenesulfonamide has a molecular weight of 301.37 g/mol, XLogP of 2.11, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-(ethylamino)-5-nitrobenzenesulfonamide is sourced from PubChem (CID 62148698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).