3-[(2-cyclopropyl-2-hydroxyethyl)amino]-2-nitrobenzenesulfonamide

C11H15N3O5S — CID 133443248

IUPAC3-[(2-cyclopropyl-2-hydroxyethyl)amino]-2-nitrobenzenesulfonamide
SMILESNS(=O)(=O)c1cccc(NCC(O)C2CC2)c1[N+](=O)[O-]
InChIInChI=1S/C11H15N3O5S/c12-20(18,19)10-3-1-2-8(11(10)14(16)17)13-6-9(15)7-4-5-7/h1-3,7,9,13,15H,4-6H2,(H2,12,18,19)
InChIKeyACPXIYIEKPNLGF-UHFFFAOYSA-N
MW301.32 g/mol
LogP0.43
Rot. Bonds6

About 3-[(2-cyclopropyl-2-hydroxyethyl)amino]-2-nitrobenzenesulfonamide

3-[(2-cyclopropyl-2-hydroxyethyl)amino]-2-nitrobenzenesulfonamide (PubChem CID 133443248) has the molecular formula C11H15N3O5S and a molecular weight of 301.32 g/mol. Its IUPAC name is 3-[(2-cyclopropyl-2-hydroxyethyl)amino]-2-nitrobenzenesulfonamide.

Molecular Properties

Compound Name3-[(2-cyclopropyl-2-hydroxyethyl)amino]-2-nitrobenzenesulfonamide
PubChem CID133443248
Molecular FormulaC11H15N3O5S
Molecular Weight301.32 g/mol
Exact Mass301.07
IUPAC Name3-[(2-cyclopropyl-2-hydroxyethyl)amino]-2-nitrobenzenesulfonamide
SMILESNS(=O)(=O)c1cccc(NCC(O)C2CC2)c1[N+](=O)[O-]
InChIInChI=1S/C11H15N3O5S/c12-20(18,19)10-3-1-2-8(11(10)14(16)17)13-6-9(15)7-4-5-7/h1-3,7,9,13,15H,4-6H2,(H2,12,18,19)
InChIKeyACPXIYIEKPNLGF-UHFFFAOYSA-N
XLogP0.43
TPSA135.56 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.32
LogP ≤ 50.43
H-Bond Donors ≤ 53
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

1-cyclopropyl-2-(3-hydrazinyl-2-nitroanilino)ethanol
CID 80914199
3-(2,2-diphenylethylamino)-2-nitrobenzenesulfonamide
CID 133442145
3-[(1-methylcyclobutyl)methylamino]-2-nitrobenzenesulfonamide
CID 86790973
2-nitro-3-[[(1S,2S,4S,5S)-3-tricyclo[3.2.1.02,4]octanyl]amino]benzenesulfonamide
CID 129435736
2-amino-4-[(2-cyclopropyl-2-hydroxyethyl)amino]benzenesulfonamide
CID 79467427
2-nitro-3-[(1-phenylpyrrolidin-3-yl)methylamino]benzenesulfonamide
CID 133442099
2-nitro-3-(3-phenylprop-2-enylamino)benzenesulfonamide
CID 91941586
2-[(6-amino-5-nitropyrimidin-4-yl)amino]-1-cyclopropylethanol
CID 80829831
1-cyclopropyl-2-[(3-nitro-4-pyridinyl)amino]ethanol
CID 63239113
2-(2-chloro-4-nitroanilino)-1-cyclopropylethanol
CID 55218910
2-(2-amino-3-fluoroanilino)-1-cyclopropylethanol
CID 63295068
3-[2-(3-fluorophenyl)ethylamino]-2-nitrobenzenesulfonamide
CID 75477742

Frequently Asked Questions

What is the IUPAC name of 3-[(2-cyclopropyl-2-hydroxyethyl)amino]-2-nitrobenzenesulfonamide?
The IUPAC name of 3-[(2-cyclopropyl-2-hydroxyethyl)amino]-2-nitrobenzenesulfonamide (CID 133443248) is 3-[(2-cyclopropyl-2-hydroxyethyl)amino]-2-nitrobenzenesulfonamide.
What is the SMILES notation for 3-[(2-cyclopropyl-2-hydroxyethyl)amino]-2-nitrobenzenesulfonamide?
The canonical SMILES for 3-[(2-cyclopropyl-2-hydroxyethyl)amino]-2-nitrobenzenesulfonamide is NS(=O)(=O)c1cccc(NCC(O)C2CC2)c1[N+](=O)[O-].
What is the InChIKey of 3-[(2-cyclopropyl-2-hydroxyethyl)amino]-2-nitrobenzenesulfonamide?
The InChIKey is ACPXIYIEKPNLGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O5S/c12-20(18,19)10-3-1-2-8(11(10)14(16)17)13-6-9(15)7-4-5-7/h1-3,7,9,13,15H,4-6H2,(H2,12,18,19).
What are the key properties of 3-[(2-cyclopropyl-2-hydroxyethyl)amino]-2-nitrobenzenesulfonamide?
3-[(2-cyclopropyl-2-hydroxyethyl)amino]-2-nitrobenzenesulfonamide has a molecular weight of 301.32 g/mol, XLogP of 0.43, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-cyclopropyl-2-hydroxyethyl)amino]-2-nitrobenzenesulfonamide is sourced from PubChem (CID 133443248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).