5-chloro-N-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-2-nitrobenzenesulfonamide

C18H18ClFN2O5S — CID 86879570

IUPAC5-chloro-N-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-2-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1ccc(Cl)cc1S(=O)(=O)NCC1(c2cccc(F)c2)CCOCC1
InChIInChI=1S/C18H18ClFN2O5S/c19-14-4-5-16(22(23)24)17(11-14)28(25,26)21-12-18(6-8-27-9-7-18)13-2-1-3-15(20)10-13/h1-5,10-11,21H,6-9,12H2
InChIKeySKFLJKLJWBKHBA-UHFFFAOYSA-N
MW428.87 g/mol
LogP3.41
Rot. Bonds6

About 5-chloro-N-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-2-nitrobenzenesulfonamide

5-chloro-N-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-2-nitrobenzenesulfonamide (PubChem CID 86879570) has the molecular formula C18H18ClFN2O5S and a molecular weight of 428.87 g/mol. Its IUPAC name is 5-chloro-N-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-2-nitrobenzenesulfonamide.

Molecular Properties

Compound Name5-chloro-N-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-2-nitrobenzenesulfonamide
PubChem CID86879570
Molecular FormulaC18H18ClFN2O5S
Molecular Weight428.87 g/mol
Exact Mass428.06
IUPAC Name5-chloro-N-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-2-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1ccc(Cl)cc1S(=O)(=O)NCC1(c2cccc(F)c2)CCOCC1
InChIInChI=1S/C18H18ClFN2O5S/c19-14-4-5-16(22(23)24)17(11-14)28(25,26)21-12-18(6-8-27-9-7-18)13-2-1-3-15(20)10-13/h1-5,10-11,21H,6-9,12H2
InChIKeySKFLJKLJWBKHBA-UHFFFAOYSA-N
XLogP3.41
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.87
LogP ≤ 53.41
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

N-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-3-methyl-4-nitrobenzenesulfonamide
CID 86959754
N-[[4-(3-fluorophenyl)oxan-4-yl]methyl]propane-1-sulfonamide
CID 86839214
4-nitro-N-[(4-phenyloxan-4-yl)methyl]benzenesulfonamide
CID 27450259
2,5-dichloro-N-[(1-phenylcyclopropyl)methyl]benzenesulfonamide
CID 42269295
1-(3-cyanophenyl)-N-[[4-(3-fluorophenyl)oxan-4-yl]methyl]methanesulfonamide
CID 86839207
N-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-2,2-dimethylpropanamide
CID 47071322
4-chloro-N-[(4-methyloxan-4-yl)methyl]-2-nitroaniline
CID 103742963
2,4,5-trimethyl-N-[(4-phenyloxan-4-yl)methyl]benzenesulfonamide
CID 27450272
N-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-5-pyrrolidin-1-ylsulfonylpyridin-2-amine
CID 60570236
3-chloro-N-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-5-(trifluoromethyl)pyridin-2-amine
CID 60570273
N-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-2-methylpropan-2-amine
CID 62595127
N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]benzenesulfonamide
CID 27451425

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-2-nitrobenzenesulfonamide?
The IUPAC name of 5-chloro-N-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-2-nitrobenzenesulfonamide (CID 86879570) is 5-chloro-N-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-2-nitrobenzenesulfonamide.
What is the SMILES notation for 5-chloro-N-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-2-nitrobenzenesulfonamide?
The canonical SMILES for 5-chloro-N-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-2-nitrobenzenesulfonamide is O=[N+]([O-])c1ccc(Cl)cc1S(=O)(=O)NCC1(c2cccc(F)c2)CCOCC1.
What is the InChIKey of 5-chloro-N-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-2-nitrobenzenesulfonamide?
The InChIKey is SKFLJKLJWBKHBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClFN2O5S/c19-14-4-5-16(22(23)24)17(11-14)28(25,26)21-12-18(6-8-27-9-7-18)13-2-1-3-15(20)10-13/h1-5,10-11,21H,6-9,12H2.
What are the key properties of 5-chloro-N-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-2-nitrobenzenesulfonamide?
5-chloro-N-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-2-nitrobenzenesulfonamide has a molecular weight of 428.87 g/mol, XLogP of 3.41, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-2-nitrobenzenesulfonamide is sourced from PubChem (CID 86879570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).