2-(2,5-dimethylfuran-3-yl)-1-(3-methylsulfonyl-2-nitroanilino)propan-2-ol

C16H20N2O6S — CID 133414140

IUPAC2-(2,5-dimethylfuran-3-yl)-1-(3-methylsulfonyl-2-nitroanilino)propan-2-ol
SMILESCc1cc(C(C)(O)CNc2cccc(S(C)(=O)=O)c2[N+](=O)[O-])c(C)o1
InChIInChI=1S/C16H20N2O6S/c1-10-8-12(11(2)24-10)16(3,19)9-17-13-6-5-7-14(25(4,22)23)15(13)18(20)21/h5-8,17,19H,9H2,1-4H3
InChIKeyXXOYPULLTYTEOW-UHFFFAOYSA-N
MW368.41 g/mol
LogP2.53
Rot. Bonds6

About 2-(2,5-dimethylfuran-3-yl)-1-(3-methylsulfonyl-2-nitroanilino)propan-2-ol

2-(2,5-dimethylfuran-3-yl)-1-(3-methylsulfonyl-2-nitroanilino)propan-2-ol (PubChem CID 133414140) has the molecular formula C16H20N2O6S and a molecular weight of 368.41 g/mol. Its IUPAC name is 2-(2,5-dimethylfuran-3-yl)-1-(3-methylsulfonyl-2-nitroanilino)propan-2-ol.

Molecular Properties

Compound Name2-(2,5-dimethylfuran-3-yl)-1-(3-methylsulfonyl-2-nitroanilino)propan-2-ol
PubChem CID133414140
Molecular FormulaC16H20N2O6S
Molecular Weight368.41 g/mol
Exact Mass368.10
IUPAC Name2-(2,5-dimethylfuran-3-yl)-1-(3-methylsulfonyl-2-nitroanilino)propan-2-ol
SMILESCc1cc(C(C)(O)CNc2cccc(S(C)(=O)=O)c2[N+](=O)[O-])c(C)o1
InChIInChI=1S/C16H20N2O6S/c1-10-8-12(11(2)24-10)16(3,19)9-17-13-6-5-7-14(25(4,22)23)15(13)18(20)21/h5-8,17,19H,9H2,1-4H3
InChIKeyXXOYPULLTYTEOW-UHFFFAOYSA-N
XLogP2.53
TPSA122.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.41
LogP ≤ 52.53
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'}

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Related Compounds

1-(3-methylsulfonyl-2-nitroanilino)-2-phenylpropan-2-ol
CID 133414004
N-(2,2-dimethylbutyl)-3-methylsulfonyl-2-nitroaniline
CID 103462398
1-(3-methylsulfonyl-2-nitroanilino)-2-thiophen-3-ylpropan-2-ol
CID 133414129
2-(2,5-dimethylfuran-3-yl)-1-[(3-nitrophenyl)methylamino]propan-2-ol
CID 111467680
2-(2,5-dimethylfuran-3-yl)-1-[1-(3-nitrophenyl)ethylamino]propan-2-ol
CID 111522030
N-methyl-3-methylsulfonyl-2-nitroaniline
CID 71377132
N-(2-bromoprop-2-enyl)-3-methylsulfonyl-2-nitroaniline
CID 113343363
3-[(3-methylsulfonyl-2-nitroanilino)methyl]cyclopentan-1-ol
CID 103269800
3-methylsulfonyl-2-nitro-N-(piperidin-4-ylmethyl)aniline
CID 82000102
N-[2-(3-methylphenyl)propyl]-3-methylsulfonyl-2-nitroaniline
CID 133414133
2-[4-[(3-methylsulfonyl-2-nitroanilino)methyl]piperidin-1-yl]ethanol
CID 133413844
2-ethyl-2-N-(3-methylsulfonyl-2-nitrophenyl)butane-1,2-diamine
CID 82000112

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dimethylfuran-3-yl)-1-(3-methylsulfonyl-2-nitroanilino)propan-2-ol?
The IUPAC name of 2-(2,5-dimethylfuran-3-yl)-1-(3-methylsulfonyl-2-nitroanilino)propan-2-ol (CID 133414140) is 2-(2,5-dimethylfuran-3-yl)-1-(3-methylsulfonyl-2-nitroanilino)propan-2-ol.
What is the SMILES notation for 2-(2,5-dimethylfuran-3-yl)-1-(3-methylsulfonyl-2-nitroanilino)propan-2-ol?
The canonical SMILES for 2-(2,5-dimethylfuran-3-yl)-1-(3-methylsulfonyl-2-nitroanilino)propan-2-ol is Cc1cc(C(C)(O)CNc2cccc(S(C)(=O)=O)c2[N+](=O)[O-])c(C)o1.
What is the InChIKey of 2-(2,5-dimethylfuran-3-yl)-1-(3-methylsulfonyl-2-nitroanilino)propan-2-ol?
The InChIKey is XXOYPULLTYTEOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O6S/c1-10-8-12(11(2)24-10)16(3,19)9-17-13-6-5-7-14(25(4,22)23)15(13)18(20)21/h5-8,17,19H,9H2,1-4H3.
What are the key properties of 2-(2,5-dimethylfuran-3-yl)-1-(3-methylsulfonyl-2-nitroanilino)propan-2-ol?
2-(2,5-dimethylfuran-3-yl)-1-(3-methylsulfonyl-2-nitroanilino)propan-2-ol has a molecular weight of 368.41 g/mol, XLogP of 2.53, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dimethylfuran-3-yl)-1-(3-methylsulfonyl-2-nitroanilino)propan-2-ol is sourced from PubChem (CID 133414140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).