N-ethyl-4-(ethylamino)-N-(2-hydroxyethyl)-2-nitrobenzenesulfonamide

C12H19N3O5S — CID 62146185

IUPACN-ethyl-4-(ethylamino)-N-(2-hydroxyethyl)-2-nitrobenzenesulfonamide
SMILESCCNc1ccc(S(=O)(=O)N(CC)CCO)c([N+](=O)[O-])c1
InChIInChI=1S/C12H19N3O5S/c1-3-13-10-5-6-12(11(9-10)15(17)18)21(19,20)14(4-2)7-8-16/h5-6,9,13,16H,3-4,7-8H2,1-2H3
InChIKeyBMQPCXIRVGJBAY-UHFFFAOYSA-N
MW317.37 g/mol
LogP1.03
Rot. Bonds8

About N-ethyl-4-(ethylamino)-N-(2-hydroxyethyl)-2-nitrobenzenesulfonamide

N-ethyl-4-(ethylamino)-N-(2-hydroxyethyl)-2-nitrobenzenesulfonamide (PubChem CID 62146185) has the molecular formula C12H19N3O5S and a molecular weight of 317.37 g/mol. Its IUPAC name is N-ethyl-4-(ethylamino)-N-(2-hydroxyethyl)-2-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-ethyl-4-(ethylamino)-N-(2-hydroxyethyl)-2-nitrobenzenesulfonamide
PubChem CID62146185
Molecular FormulaC12H19N3O5S
Molecular Weight317.37 g/mol
Exact Mass317.10
IUPAC NameN-ethyl-4-(ethylamino)-N-(2-hydroxyethyl)-2-nitrobenzenesulfonamide
SMILESCCNc1ccc(S(=O)(=O)N(CC)CCO)c([N+](=O)[O-])c1
InChIInChI=1S/C12H19N3O5S/c1-3-13-10-5-6-12(11(9-10)15(17)18)21(19,20)14(4-2)7-8-16/h5-6,9,13,16H,3-4,7-8H2,1-2H3
InChIKeyBMQPCXIRVGJBAY-UHFFFAOYSA-N
XLogP1.03
TPSA112.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.37
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-4-(ethylamino)-N-methyl-2-nitrobenzenesulfonamide
CID 62143928
N-(2-cyanoethyl)-N-ethyl-4-(methylamino)-2-nitrobenzenesulfonamide
CID 62157752
N-benzyl-N-ethyl-4-(methylamino)-2-nitrobenzenesulfonamide
CID 113228650
N-ethyl-5-(ethylamino)-N-(2-hydroxyethyl)-2-nitrobenzamide
CID 62179542
4-(ethylamino)-2-nitrophenol
CID 57133971
N-ethyl-2-fluoro-N-(2-hydroxyethyl)-5-nitrobenzenesulfonamide
CID 54878677
N-butyl-4-(ethylamino)-2-nitrobenzenesulfonamide
CID 62148528
4-amino-N-(2-ethoxyethyl)-N-ethyl-2-nitrobenzenesulfonamide
CID 63691664
4-chloro-N-(2-hydroxyethyl)-2-nitro-N-prop-2-enylbenzenesulfonamide
CID 115754668
N,N-diethyl-3-(ethylamino)-4-nitrobenzenesulfonamide
CID 82854182
2-[ethyl-(4-fluoro-2-nitrophenyl)sulfonylamino]acetic acid
CID 61012263
N-ethyl-5-(ethylamino)-2-nitrobenzenesulfonamide
CID 62150565

Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-(ethylamino)-N-(2-hydroxyethyl)-2-nitrobenzenesulfonamide?
The IUPAC name of N-ethyl-4-(ethylamino)-N-(2-hydroxyethyl)-2-nitrobenzenesulfonamide (CID 62146185) is N-ethyl-4-(ethylamino)-N-(2-hydroxyethyl)-2-nitrobenzenesulfonamide.
What is the SMILES notation for N-ethyl-4-(ethylamino)-N-(2-hydroxyethyl)-2-nitrobenzenesulfonamide?
The canonical SMILES for N-ethyl-4-(ethylamino)-N-(2-hydroxyethyl)-2-nitrobenzenesulfonamide is CCNc1ccc(S(=O)(=O)N(CC)CCO)c([N+](=O)[O-])c1.
What is the InChIKey of N-ethyl-4-(ethylamino)-N-(2-hydroxyethyl)-2-nitrobenzenesulfonamide?
The InChIKey is BMQPCXIRVGJBAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O5S/c1-3-13-10-5-6-12(11(9-10)15(17)18)21(19,20)14(4-2)7-8-16/h5-6,9,13,16H,3-4,7-8H2,1-2H3.
What are the key properties of N-ethyl-4-(ethylamino)-N-(2-hydroxyethyl)-2-nitrobenzenesulfonamide?
N-ethyl-4-(ethylamino)-N-(2-hydroxyethyl)-2-nitrobenzenesulfonamide has a molecular weight of 317.37 g/mol, XLogP of 1.03, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-(ethylamino)-N-(2-hydroxyethyl)-2-nitrobenzenesulfonamide is sourced from PubChem (CID 62146185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).