6-fluoro-N-(3-methylsulfonyl-4-nitrophenyl)-3,4-dihydro-2H-chromen-4-amine

C16H15FN2O5S — CID 133401687

IUPAC6-fluoro-N-(3-methylsulfonyl-4-nitrophenyl)-3,4-dihydro-2H-chromen-4-amine
SMILESCS(=O)(=O)c1cc(NC2CCOc3ccc(F)cc32)ccc1[N+](=O)[O-]
InChIInChI=1S/C16H15FN2O5S/c1-25(22,23)16-9-11(3-4-14(16)19(20)21)18-13-6-7-24-15-5-2-10(17)8-12(13)15/h2-5,8-9,13,18H,6-7H2,1H3
InChIKeyINHLIKRHAPJBTG-UHFFFAOYSA-N
MW366.37 g/mol
LogP3.07
Rot. Bonds4

About 6-fluoro-N-(3-methylsulfonyl-4-nitrophenyl)-3,4-dihydro-2H-chromen-4-amine

6-fluoro-N-(3-methylsulfonyl-4-nitrophenyl)-3,4-dihydro-2H-chromen-4-amine (PubChem CID 133401687) has the molecular formula C16H15FN2O5S and a molecular weight of 366.37 g/mol. Its IUPAC name is 6-fluoro-N-(3-methylsulfonyl-4-nitrophenyl)-3,4-dihydro-2H-chromen-4-amine.

Molecular Properties

Compound Name6-fluoro-N-(3-methylsulfonyl-4-nitrophenyl)-3,4-dihydro-2H-chromen-4-amine
PubChem CID133401687
Molecular FormulaC16H15FN2O5S
Molecular Weight366.37 g/mol
Exact Mass366.07
IUPAC Name6-fluoro-N-(3-methylsulfonyl-4-nitrophenyl)-3,4-dihydro-2H-chromen-4-amine
SMILESCS(=O)(=O)c1cc(NC2CCOc3ccc(F)cc32)ccc1[N+](=O)[O-]
InChIInChI=1S/C16H15FN2O5S/c1-25(22,23)16-9-11(3-4-14(16)19(20)21)18-13-6-7-24-15-5-2-10(17)8-12(13)15/h2-5,8-9,13,18H,6-7H2,1H3
InChIKeyINHLIKRHAPJBTG-UHFFFAOYSA-N
XLogP3.07
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.37
LogP ≤ 53.07
H-Bond Donors ≤ 51
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

6-fluoro-N-(3-methyl-4-nitrophenyl)-3,4-dihydro-2H-chromen-4-amine
CID 133295731
6-fluoro-N-(4-nitrophenyl)-3,4-dihydro-2H-chromen-4-amine
CID 133295812
8-chloro-N-(3-methylsulfonyl-4-nitrophenyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 133435753
4,5-dichloro-N-(3-methylsulfonyl-4-nitrophenyl)-2,3-dihydro-1H-inden-1-amine
CID 133401841
N-(3-methylsulfonyl-4-nitrophenyl)oxan-3-amine
CID 133401321
N-cyclopent-3-en-1-yl-3-methylsulfonyl-4-nitroaniline
CID 133412623
N-(4-chloro-3-nitrophenyl)-3,4-dihydro-2H-chromen-4-amine
CID 43719468
6-bromo-N-(4-nitrophenyl)-3,4-dihydro-2H-chromen-4-amine
CID 43785841
3-methylsulfonyl-4-nitro-N-(2,4,4-trimethylcyclohexyl)aniline
CID 133412055
N-(6-fluoro-3,4-dihydro-2H-chromen-4-yl)propane-1-sulfonamide
CID 110751326
N-(3-methylsulfanylcyclohexyl)-3-methylsulfonyl-4-nitroaniline
CID 133402014
N-(6-fluoro-3,4-dihydro-2H-chromen-4-yl)-2,2-dimethylpropanamide
CID 110751259

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-N-(3-methylsulfonyl-4-nitrophenyl)-3,4-dihydro-2H-chromen-4-amine?
The IUPAC name of 6-fluoro-N-(3-methylsulfonyl-4-nitrophenyl)-3,4-dihydro-2H-chromen-4-amine (CID 133401687) is 6-fluoro-N-(3-methylsulfonyl-4-nitrophenyl)-3,4-dihydro-2H-chromen-4-amine.
What is the SMILES notation for 6-fluoro-N-(3-methylsulfonyl-4-nitrophenyl)-3,4-dihydro-2H-chromen-4-amine?
The canonical SMILES for 6-fluoro-N-(3-methylsulfonyl-4-nitrophenyl)-3,4-dihydro-2H-chromen-4-amine is CS(=O)(=O)c1cc(NC2CCOc3ccc(F)cc32)ccc1[N+](=O)[O-].
What is the InChIKey of 6-fluoro-N-(3-methylsulfonyl-4-nitrophenyl)-3,4-dihydro-2H-chromen-4-amine?
The InChIKey is INHLIKRHAPJBTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN2O5S/c1-25(22,23)16-9-11(3-4-14(16)19(20)21)18-13-6-7-24-15-5-2-10(17)8-12(13)15/h2-5,8-9,13,18H,6-7H2,1H3.
What are the key properties of 6-fluoro-N-(3-methylsulfonyl-4-nitrophenyl)-3,4-dihydro-2H-chromen-4-amine?
6-fluoro-N-(3-methylsulfonyl-4-nitrophenyl)-3,4-dihydro-2H-chromen-4-amine has a molecular weight of 366.37 g/mol, XLogP of 3.07, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-N-(3-methylsulfonyl-4-nitrophenyl)-3,4-dihydro-2H-chromen-4-amine is sourced from PubChem (CID 133401687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).