N-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-3-methyl-4-nitrobenzenesulfonamide

C19H21FN2O5S — CID 86959754

IUPACN-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-3-methyl-4-nitrobenzenesulfonamide
SMILESCc1cc(S(=O)(=O)NCC2(c3cccc(F)c3)CCOCC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C19H21FN2O5S/c1-14-11-17(5-6-18(14)22(23)24)28(25,26)21-13-19(7-9-27-10-8-19)15-3-2-4-16(20)12-15/h2-6,11-12,21H,7-10,13H2,1H3
InChIKeyMSEVUXOMJTXNHG-UHFFFAOYSA-N
MW408.45 g/mol
LogP3.07
Rot. Bonds6

About N-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-3-methyl-4-nitrobenzenesulfonamide

N-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-3-methyl-4-nitrobenzenesulfonamide (PubChem CID 86959754) has the molecular formula C19H21FN2O5S and a molecular weight of 408.45 g/mol. Its IUPAC name is N-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-3-methyl-4-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-3-methyl-4-nitrobenzenesulfonamide
PubChem CID86959754
Molecular FormulaC19H21FN2O5S
Molecular Weight408.45 g/mol
Exact Mass408.12
IUPAC NameN-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-3-methyl-4-nitrobenzenesulfonamide
SMILESCc1cc(S(=O)(=O)NCC2(c3cccc(F)c3)CCOCC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C19H21FN2O5S/c1-14-11-17(5-6-18(14)22(23)24)28(25,26)21-13-19(7-9-27-10-8-19)15-3-2-4-16(20)12-15/h2-6,11-12,21H,7-10,13H2,1H3
InChIKeyMSEVUXOMJTXNHG-UHFFFAOYSA-N
XLogP3.07
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.45
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

5-chloro-N-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-2-nitrobenzenesulfonamide
CID 86879570
N-[[4-(3-fluorophenyl)oxan-4-yl]methyl]propane-1-sulfonamide
CID 86839214
4-nitro-N-[(4-phenyloxan-4-yl)methyl]benzenesulfonamide
CID 27450259
N-[[1-(4-fluorophenyl)cyclopropyl]methyl]-3-nitrobenzenesulfonamide
CID 42269725
N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]benzenesulfonamide
CID 27451425
N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-2,5-dimethylbenzenesulfonamide
CID 27451515
4-fluoro-N-[[4-(2-methoxyphenyl)oxan-4-yl]methyl]-3-methylbenzenesulfonamide
CID 27450995
5-methyl-N-[[4-(3-methylphenyl)oxan-4-yl]methyl]thiophene-2-sulfonamide
CID 46968329
3-fluoro-N-[(3-hydroxyoxolan-3-yl)methyl]-4-nitrobenzenesulfonamide
CID 106100368
1-(3-cyanophenyl)-N-[[4-(3-fluorophenyl)oxan-4-yl]methyl]methanesulfonamide
CID 86839207
2,4,5-trimethyl-N-[(4-phenyloxan-4-yl)methyl]benzenesulfonamide
CID 27450272
2-methyl-6-nitro-N-[(1-phenylcyclobutyl)methyl]benzenesulfonamide
CID 55904016

Frequently Asked Questions

What is the IUPAC name of N-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-3-methyl-4-nitrobenzenesulfonamide?
The IUPAC name of N-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-3-methyl-4-nitrobenzenesulfonamide (CID 86959754) is N-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-3-methyl-4-nitrobenzenesulfonamide.
What is the SMILES notation for N-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-3-methyl-4-nitrobenzenesulfonamide?
The canonical SMILES for N-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-3-methyl-4-nitrobenzenesulfonamide is Cc1cc(S(=O)(=O)NCC2(c3cccc(F)c3)CCOCC2)ccc1[N+](=O)[O-].
What is the InChIKey of N-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-3-methyl-4-nitrobenzenesulfonamide?
The InChIKey is MSEVUXOMJTXNHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN2O5S/c1-14-11-17(5-6-18(14)22(23)24)28(25,26)21-13-19(7-9-27-10-8-19)15-3-2-4-16(20)12-15/h2-6,11-12,21H,7-10,13H2,1H3.
What are the key properties of N-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-3-methyl-4-nitrobenzenesulfonamide?
N-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-3-methyl-4-nitrobenzenesulfonamide has a molecular weight of 408.45 g/mol, XLogP of 3.07, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-3-methyl-4-nitrobenzenesulfonamide is sourced from PubChem (CID 86959754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).