N-(2-hydroxyethyl)-3-(methylamino)-4-nitro-N-propan-2-ylbenzenesulfonamide

C12H19N3O5S — CID 82846046

IUPACN-(2-hydroxyethyl)-3-(methylamino)-4-nitro-N-propan-2-ylbenzenesulfonamide
SMILESCNc1cc(S(=O)(=O)N(CCO)C(C)C)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H19N3O5S/c1-9(2)14(6-7-16)21(19,20)10-4-5-12(15(17)18)11(8-10)13-3/h4-5,8-9,13,16H,6-7H2,1-3H3
InChIKeyHOEXZHHHONWSLI-UHFFFAOYSA-N
MW317.37 g/mol
LogP1.03
Rot. Bonds7

About N-(2-hydroxyethyl)-3-(methylamino)-4-nitro-N-propan-2-ylbenzenesulfonamide

N-(2-hydroxyethyl)-3-(methylamino)-4-nitro-N-propan-2-ylbenzenesulfonamide (PubChem CID 82846046) has the molecular formula C12H19N3O5S and a molecular weight of 317.37 g/mol. Its IUPAC name is N-(2-hydroxyethyl)-3-(methylamino)-4-nitro-N-propan-2-ylbenzenesulfonamide.

Molecular Properties

Compound NameN-(2-hydroxyethyl)-3-(methylamino)-4-nitro-N-propan-2-ylbenzenesulfonamide
PubChem CID82846046
Molecular FormulaC12H19N3O5S
Molecular Weight317.37 g/mol
Exact Mass317.10
IUPAC NameN-(2-hydroxyethyl)-3-(methylamino)-4-nitro-N-propan-2-ylbenzenesulfonamide
SMILESCNc1cc(S(=O)(=O)N(CCO)C(C)C)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H19N3O5S/c1-9(2)14(6-7-16)21(19,20)10-4-5-12(15(17)18)11(8-10)13-3/h4-5,8-9,13,16H,6-7H2,1-3H3
InChIKeyHOEXZHHHONWSLI-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

3-hydrazinyl-4-nitro-N-propan-2-yl-N-propylbenzenesulfonamide
CID 82847527
N-butan-2-yl-N-methyl-3-(methylamino)-4-nitrobenzenesulfonamide
CID 82854127
N-(2-hydroxy-2-methylpropyl)-N-methyl-3-(methylamino)-4-nitrobenzenesulfonamide
CID 82847270
N-cyclopropyl-N-methyl-3-(methylamino)-4-nitrobenzenesulfonamide
CID 82854203
3-amino-4-hydroxy-N-(2-hydroxyethyl)-N-propan-2-ylbenzenesulfonamide
CID 43577710
N-[3-(dimethylamino)propyl]-3-(methylamino)-4-nitrobenzenesulfonamide
CID 82846438
N-cyclopropyl-N-(2-hydroxyethyl)-4-(methylamino)-3-nitrobenzenesulfonamide
CID 62151398
N-ethyl-3-(methylamino)-4-nitrobenzenesulfonamide
CID 82854112
N-(2-hydroxyethyl)-2,3-dimethyl-5-nitro-N-propan-2-ylbenzenesulfonamide
CID 43574648
N-(2-hydroxyethyl)-N-propan-2-yl-5,6,7,8-tetrahydronaphthalene-2-sulfonamide
CID 43574607
N-ethyl-4-(ethylamino)-3-nitro-N-propan-2-ylbenzenesulfonamide
CID 62144793
3-bromo-N-(2-hydroxyethyl)-N-propan-2-ylbenzenesulfonamide
CID 3702166

Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxyethyl)-3-(methylamino)-4-nitro-N-propan-2-ylbenzenesulfonamide?
The IUPAC name of N-(2-hydroxyethyl)-3-(methylamino)-4-nitro-N-propan-2-ylbenzenesulfonamide (CID 82846046) is N-(2-hydroxyethyl)-3-(methylamino)-4-nitro-N-propan-2-ylbenzenesulfonamide.
What is the SMILES notation for N-(2-hydroxyethyl)-3-(methylamino)-4-nitro-N-propan-2-ylbenzenesulfonamide?
The canonical SMILES for N-(2-hydroxyethyl)-3-(methylamino)-4-nitro-N-propan-2-ylbenzenesulfonamide is CNc1cc(S(=O)(=O)N(CCO)C(C)C)ccc1[N+](=O)[O-].
What is the InChIKey of N-(2-hydroxyethyl)-3-(methylamino)-4-nitro-N-propan-2-ylbenzenesulfonamide?
The InChIKey is HOEXZHHHONWSLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O5S/c1-9(2)14(6-7-16)21(19,20)10-4-5-12(15(17)18)11(8-10)13-3/h4-5,8-9,13,16H,6-7H2,1-3H3.
What are the key properties of N-(2-hydroxyethyl)-3-(methylamino)-4-nitro-N-propan-2-ylbenzenesulfonamide?
N-(2-hydroxyethyl)-3-(methylamino)-4-nitro-N-propan-2-ylbenzenesulfonamide 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 N-(2-hydroxyethyl)-3-(methylamino)-4-nitro-N-propan-2-ylbenzenesulfonamide is sourced from PubChem (CID 82846046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).