1-fluoro-4-methyl-5-nitro-N-phenyl-N-propan-2-ylcyclohexa-2,4-diene-1-sulfonamide

C16H19FN2O4S — CID 70020430

IUPAC1-fluoro-4-methyl-5-nitro-N-phenyl-N-propan-2-ylcyclohexa-2,4-diene-1-sulfonamide
SMILESCC1=C([N+](=O)[O-])CC(F)(S(=O)(=O)N(c2ccccc2)C(C)C)C=C1
InChIInChI=1S/C16H19FN2O4S/c1-12(2)18(14-7-5-4-6-8-14)24(22,23)16(17)10-9-13(3)15(11-16)19(20)21/h4-10,12H,11H2,1-3H3
InChIKeyDSZPWYIZSNYDOR-UHFFFAOYSA-N
MW354.40 g/mol
LogP3.41
Rot. Bonds5

About 1-fluoro-4-methyl-5-nitro-N-phenyl-N-propan-2-ylcyclohexa-2,4-diene-1-sulfonamide

1-fluoro-4-methyl-5-nitro-N-phenyl-N-propan-2-ylcyclohexa-2,4-diene-1-sulfonamide (PubChem CID 70020430) has the molecular formula C16H19FN2O4S and a molecular weight of 354.40 g/mol. Its IUPAC name is 1-fluoro-4-methyl-5-nitro-N-phenyl-N-propan-2-ylcyclohexa-2,4-diene-1-sulfonamide.

Molecular Properties

Compound Name1-fluoro-4-methyl-5-nitro-N-phenyl-N-propan-2-ylcyclohexa-2,4-diene-1-sulfonamide
PubChem CID70020430
Molecular FormulaC16H19FN2O4S
Molecular Weight354.40 g/mol
Exact Mass354.10
IUPAC Name1-fluoro-4-methyl-5-nitro-N-phenyl-N-propan-2-ylcyclohexa-2,4-diene-1-sulfonamide
SMILESCC1=C([N+](=O)[O-])CC(F)(S(=O)(=O)N(c2ccccc2)C(C)C)C=C1
InChIInChI=1S/C16H19FN2O4S/c1-12(2)18(14-7-5-4-6-8-14)24(22,23)16(17)10-9-13(3)15(11-16)19(20)21/h4-10,12H,11H2,1-3H3
InChIKeyDSZPWYIZSNYDOR-UHFFFAOYSA-N
XLogP3.41
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.40
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of 1-fluoro-4-methyl-5-nitro-N-phenyl-N-propan-2-ylcyclohexa-2,4-diene-1-sulfonamide?
The IUPAC name of 1-fluoro-4-methyl-5-nitro-N-phenyl-N-propan-2-ylcyclohexa-2,4-diene-1-sulfonamide (CID 70020430) is 1-fluoro-4-methyl-5-nitro-N-phenyl-N-propan-2-ylcyclohexa-2,4-diene-1-sulfonamide.
What is the SMILES notation for 1-fluoro-4-methyl-5-nitro-N-phenyl-N-propan-2-ylcyclohexa-2,4-diene-1-sulfonamide?
The canonical SMILES for 1-fluoro-4-methyl-5-nitro-N-phenyl-N-propan-2-ylcyclohexa-2,4-diene-1-sulfonamide is CC1=C([N+](=O)[O-])CC(F)(S(=O)(=O)N(c2ccccc2)C(C)C)C=C1.
What is the InChIKey of 1-fluoro-4-methyl-5-nitro-N-phenyl-N-propan-2-ylcyclohexa-2,4-diene-1-sulfonamide?
The InChIKey is DSZPWYIZSNYDOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FN2O4S/c1-12(2)18(14-7-5-4-6-8-14)24(22,23)16(17)10-9-13(3)15(11-16)19(20)21/h4-10,12H,11H2,1-3H3.
What are the key properties of 1-fluoro-4-methyl-5-nitro-N-phenyl-N-propan-2-ylcyclohexa-2,4-diene-1-sulfonamide?
1-fluoro-4-methyl-5-nitro-N-phenyl-N-propan-2-ylcyclohexa-2,4-diene-1-sulfonamide has a molecular weight of 354.40 g/mol, XLogP of 3.41, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-4-methyl-5-nitro-N-phenyl-N-propan-2-ylcyclohexa-2,4-diene-1-sulfonamide is sourced from PubChem (CID 70020430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).