4-fluoro-N-(3-hydroxybutyl)-N,3-dimethyl-5-nitrobenzenesulfonamide

C12H17FN2O5S — CID 115887101

IUPAC4-fluoro-N-(3-hydroxybutyl)-N,3-dimethyl-5-nitrobenzenesulfonamide
SMILESCc1cc(S(=O)(=O)N(C)CCC(C)O)cc([N+](=O)[O-])c1F
InChIInChI=1S/C12H17FN2O5S/c1-8-6-10(7-11(12(8)13)15(17)18)21(19,20)14(3)5-4-9(2)16/h6-7,9,16H,4-5H2,1-3H3
InChIKeyLLMSNOHCGZWMAK-UHFFFAOYSA-N
MW320.34 g/mol
LogP1.43
Rot. Bonds6

About 4-fluoro-N-(3-hydroxybutyl)-N,3-dimethyl-5-nitrobenzenesulfonamide

4-fluoro-N-(3-hydroxybutyl)-N,3-dimethyl-5-nitrobenzenesulfonamide (PubChem CID 115887101) has the molecular formula C12H17FN2O5S and a molecular weight of 320.34 g/mol. Its IUPAC name is 4-fluoro-N-(3-hydroxybutyl)-N,3-dimethyl-5-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-fluoro-N-(3-hydroxybutyl)-N,3-dimethyl-5-nitrobenzenesulfonamide
PubChem CID115887101
Molecular FormulaC12H17FN2O5S
Molecular Weight320.34 g/mol
Exact Mass320.08
IUPAC Name4-fluoro-N-(3-hydroxybutyl)-N,3-dimethyl-5-nitrobenzenesulfonamide
SMILESCc1cc(S(=O)(=O)N(C)CCC(C)O)cc([N+](=O)[O-])c1F
InChIInChI=1S/C12H17FN2O5S/c1-8-6-10(7-11(12(8)13)15(17)18)21(19,20)14(3)5-4-9(2)16/h6-7,9,16H,4-5H2,1-3H3
InChIKeyLLMSNOHCGZWMAK-UHFFFAOYSA-N
XLogP1.43
TPSA100.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.34
LogP ≤ 51.43
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

4-fluoro-N,3-dimethyl-N-(3-methylbutyl)-5-nitrobenzenesulfonamide
CID 115421903
4-fluoro-N-(2-hydroxyethyl)-3-methyl-5-nitro-N-propylbenzenesulfonamide
CID 115421907
N-cyclopropyl-4-fluoro-N,3-dimethyl-5-nitrobenzenesulfonamide
CID 113306304
3-amino-5-fluoro-N-(3-hydroxybutyl)-N,4-dimethylbenzenesulfonamide
CID 116792317
4-hydroxy-N-methyl-N-(3-methylbutyl)-3-nitrobenzenesulfonamide
CID 61067946
N-(2-aminoethyl)-N,3,4-trimethyl-5-nitrobenzenesulfonamide
CID 62688255
N-(3-bromopropyl)-N,3,4-trimethyl-5-nitrobenzenesulfonamide
CID 106441679
N-[3-(dimethylamino)propyl]-4-fluoro-3-methyl-5-nitrobenzenesulfonamide
CID 115421814
2-fluoro-5-[2-hydroxypropyl(methyl)sulfamoyl]-3-methylbenzoic acid
CID 81435613
4-fluoro-N-hexan-2-yl-3-methyl-5-nitrobenzenesulfonamide
CID 115421952
N-(3-hydroxybutyl)-4-iodo-N-methylbenzenesulfonamide
CID 113320165
N-(2-aminoethyl)-4-fluoro-N-methyl-3-nitrobenzenesulfonamide
CID 62687899

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-(3-hydroxybutyl)-N,3-dimethyl-5-nitrobenzenesulfonamide?
The IUPAC name of 4-fluoro-N-(3-hydroxybutyl)-N,3-dimethyl-5-nitrobenzenesulfonamide (CID 115887101) is 4-fluoro-N-(3-hydroxybutyl)-N,3-dimethyl-5-nitrobenzenesulfonamide.
What is the SMILES notation for 4-fluoro-N-(3-hydroxybutyl)-N,3-dimethyl-5-nitrobenzenesulfonamide?
The canonical SMILES for 4-fluoro-N-(3-hydroxybutyl)-N,3-dimethyl-5-nitrobenzenesulfonamide is Cc1cc(S(=O)(=O)N(C)CCC(C)O)cc([N+](=O)[O-])c1F.
What is the InChIKey of 4-fluoro-N-(3-hydroxybutyl)-N,3-dimethyl-5-nitrobenzenesulfonamide?
The InChIKey is LLMSNOHCGZWMAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FN2O5S/c1-8-6-10(7-11(12(8)13)15(17)18)21(19,20)14(3)5-4-9(2)16/h6-7,9,16H,4-5H2,1-3H3.
What are the key properties of 4-fluoro-N-(3-hydroxybutyl)-N,3-dimethyl-5-nitrobenzenesulfonamide?
4-fluoro-N-(3-hydroxybutyl)-N,3-dimethyl-5-nitrobenzenesulfonamide has a molecular weight of 320.34 g/mol, XLogP of 1.43, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-(3-hydroxybutyl)-N,3-dimethyl-5-nitrobenzenesulfonamide is sourced from PubChem (CID 115887101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).