4-fluoro-N,2,6-trimethyl-3-nitro-N-prop-2-ynylbenzenesulfonamide

C12H13FN2O4S — CID 107327357

IUPAC4-fluoro-N,2,6-trimethyl-3-nitro-N-prop-2-ynylbenzenesulfonamide
SMILESC#CCN(C)S(=O)(=O)c1c(C)cc(F)c([N+](=O)[O-])c1C
InChIInChI=1S/C12H13FN2O4S/c1-5-6-14(4)20(18,19)12-8(2)7-10(13)11(9(12)3)15(16)17/h1,7H,6H2,2-4H3
InChIKeyPGYAMLCRZRUAIF-UHFFFAOYSA-N
MW300.31 g/mol
LogP1.60
Rot. Bonds4

About 4-fluoro-N,2,6-trimethyl-3-nitro-N-prop-2-ynylbenzenesulfonamide

4-fluoro-N,2,6-trimethyl-3-nitro-N-prop-2-ynylbenzenesulfonamide (PubChem CID 107327357) has the molecular formula C12H13FN2O4S and a molecular weight of 300.31 g/mol. Its IUPAC name is 4-fluoro-N,2,6-trimethyl-3-nitro-N-prop-2-ynylbenzenesulfonamide.

Molecular Properties

Compound Name4-fluoro-N,2,6-trimethyl-3-nitro-N-prop-2-ynylbenzenesulfonamide
PubChem CID107327357
Molecular FormulaC12H13FN2O4S
Molecular Weight300.31 g/mol
Exact Mass300.06
IUPAC Name4-fluoro-N,2,6-trimethyl-3-nitro-N-prop-2-ynylbenzenesulfonamide
SMILESC#CCN(C)S(=O)(=O)c1c(C)cc(F)c([N+](=O)[O-])c1C
InChIInChI=1S/C12H13FN2O4S/c1-5-6-14(4)20(18,19)12-8(2)7-10(13)11(9(12)3)15(16)17/h1,7H,6H2,2-4H3
InChIKeyPGYAMLCRZRUAIF-UHFFFAOYSA-N
XLogP1.60
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 51.60
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N,N,2-trimethyl-5-nitrobenzenesulfonamide
CID 2921148
2,4-Dimethyl-5-nitrobenzenesulfonyl fluoride
CID 5082100
2-ethyl-N,N-dimethyl-5-nitrobenzene-1-sulfonamide
CID 9834936
2-methyl-5-nitro-N,N-dipropylbenzenesulfonamide
CID 2898714
1-((2,4,6-Trimethyl-3-nitrophenyl)sulfonyl)piperidine
CID 2849274
2,4,6-Trimethyl-3-nitrobenzene-1-sulfonyl chloride
CID 14919141
2-(fluoromethyl)-N',N'-dimethyl-5-nitrobenzenesulfonohydrazide
CID 67167184
2,4-Bis(fluoromethyl)-5-nitrobenzenesulfonamide
CID 123516640
2-(difluoromethyl)-N,N-dimethyl-5-nitrobenzenesulfonamide
CID 162727946
3-fluoro-N,N,2-trimethyl-5-nitrobenzenesulfonamide
CID 162727988
2,6-Dimethyl-3-nitrobenzene-1-sulfonyl chloride
CID 12474323
Methyl 2,4,6-trimethyl-3-nitrobenzenesulfonate
CID 139246292

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N,2,6-trimethyl-3-nitro-N-prop-2-ynylbenzenesulfonamide?
The IUPAC name of 4-fluoro-N,2,6-trimethyl-3-nitro-N-prop-2-ynylbenzenesulfonamide (CID 107327357) is 4-fluoro-N,2,6-trimethyl-3-nitro-N-prop-2-ynylbenzenesulfonamide.
What is the SMILES notation for 4-fluoro-N,2,6-trimethyl-3-nitro-N-prop-2-ynylbenzenesulfonamide?
The canonical SMILES for 4-fluoro-N,2,6-trimethyl-3-nitro-N-prop-2-ynylbenzenesulfonamide is C#CCN(C)S(=O)(=O)c1c(C)cc(F)c([N+](=O)[O-])c1C.
What is the InChIKey of 4-fluoro-N,2,6-trimethyl-3-nitro-N-prop-2-ynylbenzenesulfonamide?
The InChIKey is PGYAMLCRZRUAIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN2O4S/c1-5-6-14(4)20(18,19)12-8(2)7-10(13)11(9(12)3)15(16)17/h1,7H,6H2,2-4H3.
What are the key properties of 4-fluoro-N,2,6-trimethyl-3-nitro-N-prop-2-ynylbenzenesulfonamide?
4-fluoro-N,2,6-trimethyl-3-nitro-N-prop-2-ynylbenzenesulfonamide has a molecular weight of 300.31 g/mol, XLogP of 1.60, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N,2,6-trimethyl-3-nitro-N-prop-2-ynylbenzenesulfonamide is sourced from PubChem (CID 107327357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).