4-[[2-(2-fluorophenyl)-2-hydroxyethyl]amino]-3-nitrobenzenesulfonamide

C14H14FN3O5S — CID 55681041

IUPAC4-[[2-(2-fluorophenyl)-2-hydroxyethyl]amino]-3-nitrobenzenesulfonamide
SMILESNS(=O)(=O)c1ccc(NCC(O)c2ccccc2F)c([N+](=O)[O-])c1
InChIInChI=1S/C14H14FN3O5S/c15-11-4-2-1-3-10(11)14(19)8-17-12-6-5-9(24(16,22)23)7-13(12)18(20)21/h1-7,14,17,19H,8H2,(H2,16,22,23)
InChIKeyFSBWWBWCJAQAEB-UHFFFAOYSA-N
MW355.35 g/mol
LogP1.53
Rot. Bonds6

About 4-[[2-(2-fluorophenyl)-2-hydroxyethyl]amino]-3-nitrobenzenesulfonamide

4-[[2-(2-fluorophenyl)-2-hydroxyethyl]amino]-3-nitrobenzenesulfonamide (PubChem CID 55681041) has the molecular formula C14H14FN3O5S and a molecular weight of 355.35 g/mol. Its IUPAC name is 4-[[2-(2-fluorophenyl)-2-hydroxyethyl]amino]-3-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-[[2-(2-fluorophenyl)-2-hydroxyethyl]amino]-3-nitrobenzenesulfonamide
PubChem CID55681041
Molecular FormulaC14H14FN3O5S
Molecular Weight355.35 g/mol
Exact Mass355.06
IUPAC Name4-[[2-(2-fluorophenyl)-2-hydroxyethyl]amino]-3-nitrobenzenesulfonamide
SMILESNS(=O)(=O)c1ccc(NCC(O)c2ccccc2F)c([N+](=O)[O-])c1
InChIInChI=1S/C14H14FN3O5S/c15-11-4-2-1-3-10(11)14(19)8-17-12-6-5-9(24(16,22)23)7-13(12)18(20)21/h1-7,14,17,19H,8H2,(H2,16,22,23)
InChIKeyFSBWWBWCJAQAEB-UHFFFAOYSA-N
XLogP1.53
TPSA135.56 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.35
LogP ≤ 51.53
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

4-[[(2R)-2-(2-fluorophenyl)-2-hydroxyethyl]amino]-N-methyl-3-nitrobenzamide
CID 94805755
1-(2-fluorophenyl)-2-[(5-nitroquinolin-8-yl)amino]ethanol
CID 133351529
2-(2-chloro-5-methyl-4-nitroanilino)-1-(2-fluorophenyl)ethanol
CID 133351530
4-[[2-(2,4-difluorophenyl)-2-hydroxyethyl]amino]-3-methylsulfonylbenzenesulfonamide
CID 56578774
4-(2-aminoethylamino)-3-nitrobenzenesulfonamide;hydrochloride
CID 155669962
1-(2-fluorophenyl)-2-[(2-methyl-8-nitroquinolin-4-yl)amino]ethanol
CID 133436618
N-[2,6-di(propan-2-yl)phenyl]-3-(2-nitro-4-sulfamoylanilino)propanamide
CID 55406333
N-tert-butyl-4-[[(2S)-2-hydroxy-2-phenylethyl]amino]-3-nitrobenzenesulfonamide
CID 9311864
4-(3-methylbutylamino)-3-nitrobenzenesulfonamide
CID 26471070
2-(2,4-difluoroanilino)-1-(2-fluorophenyl)ethanol
CID 60901832
N-[2-(2-fluorophenoxy)ethyl]-N-methyl-3-(2-nitro-4-sulfamoylanilino)propanamide
CID 55431330
4-[2-(4-fluorophenyl)ethylamino]-3-nitrobenzenesulfonamide
CID 9311159

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(2-fluorophenyl)-2-hydroxyethyl]amino]-3-nitrobenzenesulfonamide?
The IUPAC name of 4-[[2-(2-fluorophenyl)-2-hydroxyethyl]amino]-3-nitrobenzenesulfonamide (CID 55681041) is 4-[[2-(2-fluorophenyl)-2-hydroxyethyl]amino]-3-nitrobenzenesulfonamide.
What is the SMILES notation for 4-[[2-(2-fluorophenyl)-2-hydroxyethyl]amino]-3-nitrobenzenesulfonamide?
The canonical SMILES for 4-[[2-(2-fluorophenyl)-2-hydroxyethyl]amino]-3-nitrobenzenesulfonamide is NS(=O)(=O)c1ccc(NCC(O)c2ccccc2F)c([N+](=O)[O-])c1.
What is the InChIKey of 4-[[2-(2-fluorophenyl)-2-hydroxyethyl]amino]-3-nitrobenzenesulfonamide?
The InChIKey is FSBWWBWCJAQAEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FN3O5S/c15-11-4-2-1-3-10(11)14(19)8-17-12-6-5-9(24(16,22)23)7-13(12)18(20)21/h1-7,14,17,19H,8H2,(H2,16,22,23).
What are the key properties of 4-[[2-(2-fluorophenyl)-2-hydroxyethyl]amino]-3-nitrobenzenesulfonamide?
4-[[2-(2-fluorophenyl)-2-hydroxyethyl]amino]-3-nitrobenzenesulfonamide has a molecular weight of 355.35 g/mol, XLogP of 1.53, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(2-fluorophenyl)-2-hydroxyethyl]amino]-3-nitrobenzenesulfonamide is sourced from PubChem (CID 55681041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).