3-(furan-2-yl)-3-(4-methylsulfonyl-2-nitroanilino)propan-1-ol

C14H16N2O6S — CID 133490789

IUPAC3-(furan-2-yl)-3-(4-methylsulfonyl-2-nitroanilino)propan-1-ol
SMILESCS(=O)(=O)c1ccc(NC(CCO)c2ccco2)c([N+](=O)[O-])c1
InChIInChI=1S/C14H16N2O6S/c1-23(20,21)10-4-5-11(13(9-10)16(18)19)15-12(6-7-17)14-3-2-8-22-14/h2-5,8-9,12,15,17H,6-7H2,1H3
InChIKeyQJHNGOJZNWBKGF-UHFFFAOYSA-N
MW340.36 g/mol
LogP2.13
Rot. Bonds7

About 3-(furan-2-yl)-3-(4-methylsulfonyl-2-nitroanilino)propan-1-ol

3-(furan-2-yl)-3-(4-methylsulfonyl-2-nitroanilino)propan-1-ol (PubChem CID 133490789) has the molecular formula C14H16N2O6S and a molecular weight of 340.36 g/mol. Its IUPAC name is 3-(furan-2-yl)-3-(4-methylsulfonyl-2-nitroanilino)propan-1-ol.

Molecular Properties

Compound Name3-(furan-2-yl)-3-(4-methylsulfonyl-2-nitroanilino)propan-1-ol
PubChem CID133490789
Molecular FormulaC14H16N2O6S
Molecular Weight340.36 g/mol
Exact Mass340.07
IUPAC Name3-(furan-2-yl)-3-(4-methylsulfonyl-2-nitroanilino)propan-1-ol
SMILESCS(=O)(=O)c1ccc(NC(CCO)c2ccco2)c([N+](=O)[O-])c1
InChIInChI=1S/C14H16N2O6S/c1-23(20,21)10-4-5-11(13(9-10)16(18)19)15-12(6-7-17)14-3-2-8-22-14/h2-5,8-9,12,15,17H,6-7H2,1H3
InChIKeyQJHNGOJZNWBKGF-UHFFFAOYSA-N
XLogP2.13
TPSA122.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.36
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-(furan-2-yl)-3-(4-methylsulfonyl-2-nitroanilino)propan-1-ol with MolForge

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

Launch Full Analysis

Related Compounds

(2S)-2-(4-methylsulfonyl-2-nitroanilino)-2-phenylethanol
CID 95317522
1-[4-[[(1R)-1-(furan-2-yl)-3-methoxypropyl]amino]-3-nitrophenyl]ethanone
CID 97346178
(2R)-2-(4-methylsulfonyl-2-nitroanilino)propanoic acid
CID 120964419
N-hexan-3-yl-4-methylsulfonyl-2-nitroaniline
CID 62045589
4-fluoro-N-[1-(furan-2-yl)-2-methoxyethyl]-2-nitroaniline
CID 133336556
3-(furan-2-yl)-3-[(5-nitropyrimidin-2-yl)amino]propan-1-ol
CID 133490903
N-(4-methoxybutan-2-yl)-4-methylsulfonyl-2-nitroaniline
CID 62733285
3-(4-bromophenyl)-2-methyl-3-(4-methylsulfonyl-2-nitroanilino)propan-1-ol
CID 119039811
N-[(1S)-1-(4-methoxyphenyl)propyl]-4-methylsulfonyl-2-nitroaniline
CID 9340169
4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-[(1S)-1-(furan-2-yl)ethyl]-2-nitroaniline
CID 9026431
N-(4-ethylsulfanylbutan-2-yl)-4-methylsulfonyl-2-nitroaniline
CID 115658965
(4-methylsulfonyl-2-nitrophenyl)hydrazine
CID 3986701

Frequently Asked Questions

What is the IUPAC name of 3-(furan-2-yl)-3-(4-methylsulfonyl-2-nitroanilino)propan-1-ol?
The IUPAC name of 3-(furan-2-yl)-3-(4-methylsulfonyl-2-nitroanilino)propan-1-ol (CID 133490789) is 3-(furan-2-yl)-3-(4-methylsulfonyl-2-nitroanilino)propan-1-ol.
What is the SMILES notation for 3-(furan-2-yl)-3-(4-methylsulfonyl-2-nitroanilino)propan-1-ol?
The canonical SMILES for 3-(furan-2-yl)-3-(4-methylsulfonyl-2-nitroanilino)propan-1-ol is CS(=O)(=O)c1ccc(NC(CCO)c2ccco2)c([N+](=O)[O-])c1.
What is the InChIKey of 3-(furan-2-yl)-3-(4-methylsulfonyl-2-nitroanilino)propan-1-ol?
The InChIKey is QJHNGOJZNWBKGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O6S/c1-23(20,21)10-4-5-11(13(9-10)16(18)19)15-12(6-7-17)14-3-2-8-22-14/h2-5,8-9,12,15,17H,6-7H2,1H3.
What are the key properties of 3-(furan-2-yl)-3-(4-methylsulfonyl-2-nitroanilino)propan-1-ol?
3-(furan-2-yl)-3-(4-methylsulfonyl-2-nitroanilino)propan-1-ol has a molecular weight of 340.36 g/mol, XLogP of 2.13, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(furan-2-yl)-3-(4-methylsulfonyl-2-nitroanilino)propan-1-ol is sourced from PubChem (CID 133490789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).