N-but-3-yn-2-yl-4-fluoro-2-methyl-5-nitrobenzenesulfonamide

C11H11FN2O4S — CID 114416454

IUPACN-but-3-yn-2-yl-4-fluoro-2-methyl-5-nitrobenzenesulfonamide
SMILESC#CC(C)NS(=O)(=O)c1cc([N+](=O)[O-])c(F)cc1C
InChIInChI=1S/C11H11FN2O4S/c1-4-8(3)13-19(17,18)11-6-10(14(15)16)9(12)5-7(11)2/h1,5-6,8,13H,2-3H3
InChIKeyYRQGFNUZIJDCIE-UHFFFAOYSA-N
MW286.28 g/mol
LogP1.34
Rot. Bonds4

About N-but-3-yn-2-yl-4-fluoro-2-methyl-5-nitrobenzenesulfonamide

N-but-3-yn-2-yl-4-fluoro-2-methyl-5-nitrobenzenesulfonamide (PubChem CID 114416454) has the molecular formula C11H11FN2O4S and a molecular weight of 286.28 g/mol. Its IUPAC name is N-but-3-yn-2-yl-4-fluoro-2-methyl-5-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-but-3-yn-2-yl-4-fluoro-2-methyl-5-nitrobenzenesulfonamide
PubChem CID114416454
Molecular FormulaC11H11FN2O4S
Molecular Weight286.28 g/mol
Exact Mass286.04
IUPAC NameN-but-3-yn-2-yl-4-fluoro-2-methyl-5-nitrobenzenesulfonamide
SMILESC#CC(C)NS(=O)(=O)c1cc([N+](=O)[O-])c(F)cc1C
InChIInChI=1S/C11H11FN2O4S/c1-4-8(3)13-19(17,18)11-6-10(14(15)16)9(12)5-7(11)2/h1,5-6,8,13H,2-3H3
InChIKeyYRQGFNUZIJDCIE-UHFFFAOYSA-N
XLogP1.34
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.28
LogP ≤ 51.34
H-Bond Donors ≤ 51
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-but-3-yn-2-yl-2,3-dimethyl-5-nitrobenzenesulfonamide
CID 114419090
2,4-difluoro-5-nitro-N-propan-2-ylbenzenesulfonamide
CID 60660783
2,4-difluoro-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-5-nitrobenzenesulfonamide
CID 79245919
4-fluoro-2-methyl-N-(2-methylsulfinylpropyl)-5-nitrobenzenesulfonamide
CID 115967741
N-(1-cyanoethyl)-4,5-dimethyl-2-nitrobenzenesulfonamide
CID 61122051
5-amino-4-bromo-N-but-3-yn-2-yl-2-methylbenzenesulfonamide
CID 114626339
4-chloro-N-hex-1-yn-3-yl-2-methyl-5-nitrobenzenesulfonamide
CID 106898869
N-but-3-yn-2-yl-2-fluorobenzenesulfonamide
CID 114416427
5-amino-N-but-3-yn-2-yl-2-methylbenzenesulfonamide
CID 114414706
4-chloro-2-methyl-N-(3-methylbutan-2-yl)-5-nitrobenzenesulfonamide
CID 80709173
N-but-3-yn-2-yl-3,4-difluorobenzenesulfonamide
CID 114419126
N-but-3-yn-2-yl-2-methoxy-5-nitrobenzenesulfonamide
CID 114419146

Frequently Asked Questions

What is the IUPAC name of N-but-3-yn-2-yl-4-fluoro-2-methyl-5-nitrobenzenesulfonamide?
The IUPAC name of N-but-3-yn-2-yl-4-fluoro-2-methyl-5-nitrobenzenesulfonamide (CID 114416454) is N-but-3-yn-2-yl-4-fluoro-2-methyl-5-nitrobenzenesulfonamide.
What is the SMILES notation for N-but-3-yn-2-yl-4-fluoro-2-methyl-5-nitrobenzenesulfonamide?
The canonical SMILES for N-but-3-yn-2-yl-4-fluoro-2-methyl-5-nitrobenzenesulfonamide is C#CC(C)NS(=O)(=O)c1cc([N+](=O)[O-])c(F)cc1C.
What is the InChIKey of N-but-3-yn-2-yl-4-fluoro-2-methyl-5-nitrobenzenesulfonamide?
The InChIKey is YRQGFNUZIJDCIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11FN2O4S/c1-4-8(3)13-19(17,18)11-6-10(14(15)16)9(12)5-7(11)2/h1,5-6,8,13H,2-3H3.
What are the key properties of N-but-3-yn-2-yl-4-fluoro-2-methyl-5-nitrobenzenesulfonamide?
N-but-3-yn-2-yl-4-fluoro-2-methyl-5-nitrobenzenesulfonamide has a molecular weight of 286.28 g/mol, XLogP of 1.34, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-but-3-yn-2-yl-4-fluoro-2-methyl-5-nitrobenzenesulfonamide is sourced from PubChem (CID 114416454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).