N-[3-(2-fluoro-5-nitrophenyl)-1-hydroxypentan-3-yl]-2-methylpropane-2-sulfinamide

C15H23FN2O4S — CID 77297171

IUPACN-[3-(2-fluoro-5-nitrophenyl)-1-hydroxypentan-3-yl]-2-methylpropane-2-sulfinamide
SMILESCCC(CCO)(NS(=O)C(C)(C)C)c1cc([N+](=O)[O-])ccc1F
InChIInChI=1S/C15H23FN2O4S/c1-5-15(8-9-19,17-23(22)14(2,3)4)12-10-11(18(20)21)6-7-13(12)16/h6-7,10,17,19H,5,8-9H2,1-4H3
InChIKeyCIXFCEDUJWKCDM-UHFFFAOYSA-N
MW346.42 g/mol
LogP2.77
Rot. Bonds7

About N-[3-(2-fluoro-5-nitrophenyl)-1-hydroxypentan-3-yl]-2-methylpropane-2-sulfinamide

N-[3-(2-fluoro-5-nitrophenyl)-1-hydroxypentan-3-yl]-2-methylpropane-2-sulfinamide (PubChem CID 77297171) has the molecular formula C15H23FN2O4S and a molecular weight of 346.42 g/mol. Its IUPAC name is N-[3-(2-fluoro-5-nitrophenyl)-1-hydroxypentan-3-yl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound NameN-[3-(2-fluoro-5-nitrophenyl)-1-hydroxypentan-3-yl]-2-methylpropane-2-sulfinamide
PubChem CID77297171
Molecular FormulaC15H23FN2O4S
Molecular Weight346.42 g/mol
Exact Mass346.14
IUPAC NameN-[3-(2-fluoro-5-nitrophenyl)-1-hydroxypentan-3-yl]-2-methylpropane-2-sulfinamide
SMILESCCC(CCO)(NS(=O)C(C)(C)C)c1cc([N+](=O)[O-])ccc1F
InChIInChI=1S/C15H23FN2O4S/c1-5-15(8-9-19,17-23(22)14(2,3)4)12-10-11(18(20)21)6-7-13(12)16/h6-7,10,17,19H,5,8-9H2,1-4H3
InChIKeyCIXFCEDUJWKCDM-UHFFFAOYSA-N
XLogP2.77
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.42
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[3-(2-fluoro-5-nitrophenyl)-1-hydroxypentan-3-yl]-2-methylpropane-2-sulfinamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-fluoro-5-nitrophenyl)-1-hydroxypentan-3-yl]-2-methylpropane-2-sulfinamide?
The IUPAC name of N-[3-(2-fluoro-5-nitrophenyl)-1-hydroxypentan-3-yl]-2-methylpropane-2-sulfinamide (CID 77297171) is N-[3-(2-fluoro-5-nitrophenyl)-1-hydroxypentan-3-yl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for N-[3-(2-fluoro-5-nitrophenyl)-1-hydroxypentan-3-yl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for N-[3-(2-fluoro-5-nitrophenyl)-1-hydroxypentan-3-yl]-2-methylpropane-2-sulfinamide is CCC(CCO)(NS(=O)C(C)(C)C)c1cc([N+](=O)[O-])ccc1F.
What is the InChIKey of N-[3-(2-fluoro-5-nitrophenyl)-1-hydroxypentan-3-yl]-2-methylpropane-2-sulfinamide?
The InChIKey is CIXFCEDUJWKCDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23FN2O4S/c1-5-15(8-9-19,17-23(22)14(2,3)4)12-10-11(18(20)21)6-7-13(12)16/h6-7,10,17,19H,5,8-9H2,1-4H3.
What are the key properties of N-[3-(2-fluoro-5-nitrophenyl)-1-hydroxypentan-3-yl]-2-methylpropane-2-sulfinamide?
N-[3-(2-fluoro-5-nitrophenyl)-1-hydroxypentan-3-yl]-2-methylpropane-2-sulfinamide has a molecular weight of 346.42 g/mol, XLogP of 2.77, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-fluoro-5-nitrophenyl)-1-hydroxypentan-3-yl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 77297171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).