2-(ethylamino)-N-(1-hydroxypropan-2-yl)-N-methyl-4-nitrobenzenesulfonamide

C12H19N3O5S — CID 104554239

IUPAC2-(ethylamino)-N-(1-hydroxypropan-2-yl)-N-methyl-4-nitrobenzenesulfonamide
SMILESCCNc1cc([N+](=O)[O-])ccc1S(=O)(=O)N(C)C(C)CO
InChIInChI=1S/C12H19N3O5S/c1-4-13-11-7-10(15(17)18)5-6-12(11)21(19,20)14(3)9(2)8-16/h5-7,9,13,16H,4,8H2,1-3H3
InChIKeyCKHONGYGDVEKOD-UHFFFAOYSA-N
MW317.37 g/mol
LogP1.03
Rot. Bonds7

About 2-(ethylamino)-N-(1-hydroxypropan-2-yl)-N-methyl-4-nitrobenzenesulfonamide

2-(ethylamino)-N-(1-hydroxypropan-2-yl)-N-methyl-4-nitrobenzenesulfonamide (PubChem CID 104554239) has the molecular formula C12H19N3O5S and a molecular weight of 317.37 g/mol. Its IUPAC name is 2-(ethylamino)-N-(1-hydroxypropan-2-yl)-N-methyl-4-nitrobenzenesulfonamide.

Molecular Properties

Compound Name2-(ethylamino)-N-(1-hydroxypropan-2-yl)-N-methyl-4-nitrobenzenesulfonamide
PubChem CID104554239
Molecular FormulaC12H19N3O5S
Molecular Weight317.37 g/mol
Exact Mass317.10
IUPAC Name2-(ethylamino)-N-(1-hydroxypropan-2-yl)-N-methyl-4-nitrobenzenesulfonamide
SMILESCCNc1cc([N+](=O)[O-])ccc1S(=O)(=O)N(C)C(C)CO
InChIInChI=1S/C12H19N3O5S/c1-4-13-11-7-10(15(17)18)5-6-12(11)21(19,20)14(3)9(2)8-16/h5-7,9,13,16H,4,8H2,1-3H3
InChIKeyCKHONGYGDVEKOD-UHFFFAOYSA-N
XLogP1.03
TPSA112.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
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

2-(ethylamino)-N-methyl-4-nitro-N-propan-2-ylbenzenesulfonamide
CID 62150954
N-(1-hydroxypropan-2-yl)-N-methyl-2-(methylamino)-5-nitrobenzenesulfonamide
CID 104554212
2-fluoro-N-(1-hydroxypropan-2-yl)-N-methyl-5-nitrobenzenesulfonamide
CID 104553539
2-(ethylamino)-4-nitrobenzenesulfonic acid
CID 14833051
N-methyl-2-(methylamino)-4-nitro-N-pentan-2-ylbenzenesulfonamide
CID 62147014
N-(1-hydroxypropan-2-yl)-2-methoxy-N-methyl-5-nitrobenzenesulfonamide
CID 115776368
2-(ethylamino)-N,N-dimethyl-5-nitrobenzenesulfonamide
CID 62148765
N-methyl-2-(methylamino)-N-(3-methylbutan-2-yl)-4-nitrobenzenesulfonamide
CID 62145933
N-(1-aminopropan-2-yl)-N,2-dimethyl-4-nitrobenzenesulfonamide;hydrochloride
CID 119982869
N-(1-cyclopropylethyl)-2-(ethylamino)-4-nitrobenzenesulfonamide
CID 62147833
4-(ethylamino)-N-methyl-3-nitro-N-propan-2-ylbenzenesulfonamide
CID 62149032
N-(1-hydroxypropan-2-yl)-4-methoxy-N-methyl-2-nitrobenzenesulfonamide
CID 115776367

Frequently Asked Questions

What is the IUPAC name of 2-(ethylamino)-N-(1-hydroxypropan-2-yl)-N-methyl-4-nitrobenzenesulfonamide?
The IUPAC name of 2-(ethylamino)-N-(1-hydroxypropan-2-yl)-N-methyl-4-nitrobenzenesulfonamide (CID 104554239) is 2-(ethylamino)-N-(1-hydroxypropan-2-yl)-N-methyl-4-nitrobenzenesulfonamide.
What is the SMILES notation for 2-(ethylamino)-N-(1-hydroxypropan-2-yl)-N-methyl-4-nitrobenzenesulfonamide?
The canonical SMILES for 2-(ethylamino)-N-(1-hydroxypropan-2-yl)-N-methyl-4-nitrobenzenesulfonamide is CCNc1cc([N+](=O)[O-])ccc1S(=O)(=O)N(C)C(C)CO.
What is the InChIKey of 2-(ethylamino)-N-(1-hydroxypropan-2-yl)-N-methyl-4-nitrobenzenesulfonamide?
The InChIKey is CKHONGYGDVEKOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O5S/c1-4-13-11-7-10(15(17)18)5-6-12(11)21(19,20)14(3)9(2)8-16/h5-7,9,13,16H,4,8H2,1-3H3.
What are the key properties of 2-(ethylamino)-N-(1-hydroxypropan-2-yl)-N-methyl-4-nitrobenzenesulfonamide?
2-(ethylamino)-N-(1-hydroxypropan-2-yl)-N-methyl-4-nitrobenzenesulfonamide has a molecular weight of 317.37 g/mol, XLogP of 1.03, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(ethylamino)-N-(1-hydroxypropan-2-yl)-N-methyl-4-nitrobenzenesulfonamide is sourced from PubChem (CID 104554239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).