2-(3,4-difluorophenyl)-N-(4-methylsulfonyl-2-nitrophenyl)oxolan-3-amine

C17H16F2N2O5S — CID 133435348

IUPAC2-(3,4-difluorophenyl)-N-(4-methylsulfonyl-2-nitrophenyl)oxolan-3-amine
SMILESCS(=O)(=O)c1ccc(NC2CCOC2c2ccc(F)c(F)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C17H16F2N2O5S/c1-27(24,25)11-3-5-14(16(9-11)21(22)23)20-15-6-7-26-17(15)10-2-4-12(18)13(19)8-10/h2-5,8-9,15,17,20H,6-7H2,1H3
InChIKeyOGSPKQBRJWFPRI-UHFFFAOYSA-N
MW398.39 g/mol
LogP3.22
Rot. Bonds5

About 2-(3,4-difluorophenyl)-N-(4-methylsulfonyl-2-nitrophenyl)oxolan-3-amine

2-(3,4-difluorophenyl)-N-(4-methylsulfonyl-2-nitrophenyl)oxolan-3-amine (PubChem CID 133435348) has the molecular formula C17H16F2N2O5S and a molecular weight of 398.39 g/mol. Its IUPAC name is 2-(3,4-difluorophenyl)-N-(4-methylsulfonyl-2-nitrophenyl)oxolan-3-amine.

Molecular Properties

Compound Name2-(3,4-difluorophenyl)-N-(4-methylsulfonyl-2-nitrophenyl)oxolan-3-amine
PubChem CID133435348
Molecular FormulaC17H16F2N2O5S
Molecular Weight398.39 g/mol
Exact Mass398.07
IUPAC Name2-(3,4-difluorophenyl)-N-(4-methylsulfonyl-2-nitrophenyl)oxolan-3-amine
SMILESCS(=O)(=O)c1ccc(NC2CCOC2c2ccc(F)c(F)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C17H16F2N2O5S/c1-27(24,25)11-3-5-14(16(9-11)21(22)23)20-15-6-7-26-17(15)10-2-4-12(18)13(19)8-10/h2-5,8-9,15,17,20H,6-7H2,1H3
InChIKeyOGSPKQBRJWFPRI-UHFFFAOYSA-N
XLogP3.22
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.39
LogP ≤ 53.22
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

2-(3,4-difluorophenyl)-N-(2-nitrophenyl)oxolan-3-amine
CID 133435198
4-[[2-(3,4-difluorophenyl)oxolan-3-yl]amino]-3-nitro-N-propan-2-ylbenzamide
CID 133435316
methyl (E)-3-[4-[[2-(3,4-difluorophenyl)oxolan-3-yl]amino]-3-nitrophenyl]prop-2-enoate
CID 133435317
3-N-[(2R,3S)-2-(3,4-difluorophenyl)oxolan-3-yl]-4-nitrobenzene-1,3-diamine
CID 124626280
4-methylsulfonyl-2-nitro-N-(2-propylcyclopropyl)aniline
CID 103710907
2-[2-(4-methylsulfonyl-2-nitroanilino)cyclopentyl]ethanol
CID 133496144
2-(4-chlorophenyl)-N-(4-methylsulfonylphenyl)oxolan-3-amine
CID 133452436
N-[(1S)-1-(3,4-difluorophenyl)ethyl]-4-methylsulfonyl-2-nitroaniline
CID 9107653
N-tert-butyl-4-[(2-cyclopropyloxolan-3-yl)amino]-3-nitrobenzenesulfonamide
CID 75392407
4-methylsulfonyl-2-nitro-N-(oxan-4-ylmethyl)aniline
CID 62351026
6-fluoro-N-(4-methylsulfonyl-2-nitrophenyl)-2,3-dihydro-1H-inden-1-amine
CID 133292617
1-methyl-3-(4-methylsulfonyl-2-nitroanilino)pyrrolidin-2-one
CID 103680826

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-difluorophenyl)-N-(4-methylsulfonyl-2-nitrophenyl)oxolan-3-amine?
The IUPAC name of 2-(3,4-difluorophenyl)-N-(4-methylsulfonyl-2-nitrophenyl)oxolan-3-amine (CID 133435348) is 2-(3,4-difluorophenyl)-N-(4-methylsulfonyl-2-nitrophenyl)oxolan-3-amine.
What is the SMILES notation for 2-(3,4-difluorophenyl)-N-(4-methylsulfonyl-2-nitrophenyl)oxolan-3-amine?
The canonical SMILES for 2-(3,4-difluorophenyl)-N-(4-methylsulfonyl-2-nitrophenyl)oxolan-3-amine is CS(=O)(=O)c1ccc(NC2CCOC2c2ccc(F)c(F)c2)c([N+](=O)[O-])c1.
What is the InChIKey of 2-(3,4-difluorophenyl)-N-(4-methylsulfonyl-2-nitrophenyl)oxolan-3-amine?
The InChIKey is OGSPKQBRJWFPRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F2N2O5S/c1-27(24,25)11-3-5-14(16(9-11)21(22)23)20-15-6-7-26-17(15)10-2-4-12(18)13(19)8-10/h2-5,8-9,15,17,20H,6-7H2,1H3.
What are the key properties of 2-(3,4-difluorophenyl)-N-(4-methylsulfonyl-2-nitrophenyl)oxolan-3-amine?
2-(3,4-difluorophenyl)-N-(4-methylsulfonyl-2-nitrophenyl)oxolan-3-amine has a molecular weight of 398.39 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-difluorophenyl)-N-(4-methylsulfonyl-2-nitrophenyl)oxolan-3-amine is sourced from PubChem (CID 133435348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).