3-fluoro-N-(5-hydroxypentyl)-N-methyl-2-nitrobenzenesulfonamide

C12H17FN2O5S — CID 107199107

IUPAC3-fluoro-N-(5-hydroxypentyl)-N-methyl-2-nitrobenzenesulfonamide
SMILESCN(CCCCCO)S(=O)(=O)c1cccc(F)c1[N+](=O)[O-]
InChIInChI=1S/C12H17FN2O5S/c1-14(8-3-2-4-9-16)21(19,20)11-7-5-6-10(13)12(11)15(17)18/h5-7,16H,2-4,8-9H2,1H3
InChIKeyMJXRPPLBVBYMCG-UHFFFAOYSA-N
MW320.34 g/mol
LogP1.52
Rot. Bonds8

About 3-fluoro-N-(5-hydroxypentyl)-N-methyl-2-nitrobenzenesulfonamide

3-fluoro-N-(5-hydroxypentyl)-N-methyl-2-nitrobenzenesulfonamide (PubChem CID 107199107) has the molecular formula C12H17FN2O5S and a molecular weight of 320.34 g/mol. Its IUPAC name is 3-fluoro-N-(5-hydroxypentyl)-N-methyl-2-nitrobenzenesulfonamide.

Molecular Properties

Compound Name3-fluoro-N-(5-hydroxypentyl)-N-methyl-2-nitrobenzenesulfonamide
PubChem CID107199107
Molecular FormulaC12H17FN2O5S
Molecular Weight320.34 g/mol
Exact Mass320.08
IUPAC Name3-fluoro-N-(5-hydroxypentyl)-N-methyl-2-nitrobenzenesulfonamide
SMILESCN(CCCCCO)S(=O)(=O)c1cccc(F)c1[N+](=O)[O-]
InChIInChI=1S/C12H17FN2O5S/c1-14(8-3-2-4-9-16)21(19,20)11-7-5-6-10(13)12(11)15(17)18/h5-7,16H,2-4,8-9H2,1H3
InChIKeyMJXRPPLBVBYMCG-UHFFFAOYSA-N
XLogP1.52
TPSA100.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.34
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-butyl-3-fluoro-N-methyl-2-nitrobenzenesulfonamide
CID 112686204
3-fluoro-N-(3-hydroxypropyl)-2-nitro-N-propan-2-ylbenzenesulfonamide
CID 115992192
3-fluoro-N-methyl-2-nitro-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 115589530
2-(aminomethyl)-3-fluoro-N-(5-hydroxypentyl)-N-methylbenzenesulfonamide
CID 107198959
methyl 3-[(3-fluoro-2-nitrophenyl)sulfonyl-methylamino]propanoate
CID 115589541
2-[(3-fluoro-2-nitrophenyl)sulfonyl-methylamino]acetamide
CID 112686222
5-(3-fluoro-N-methyl-2-nitroanilino)pentan-1-ol
CID 107201821
N-(2-hydroxyethyl)-N-methyl-3-(methylamino)-2-nitrobenzenesulfonamide
CID 112675323
2-amino-3-fluoro-N-(3-hydroxypropyl)-N-methylbenzenesulfonamide
CID 114230052
3-[(3-fluoro-2-nitrophenyl)sulfonyl-methylamino]-2-methylpropanoic acid
CID 115596412
3-amino-N-(5-hydroxypentyl)-N,2-dimethylbenzenesulfonamide
CID 107197542
N,N-bis(2-chloroethyl)-3-fluoro-2-nitrobenzenesulfonamide
CID 115993134

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-(5-hydroxypentyl)-N-methyl-2-nitrobenzenesulfonamide?
The IUPAC name of 3-fluoro-N-(5-hydroxypentyl)-N-methyl-2-nitrobenzenesulfonamide (CID 107199107) is 3-fluoro-N-(5-hydroxypentyl)-N-methyl-2-nitrobenzenesulfonamide.
What is the SMILES notation for 3-fluoro-N-(5-hydroxypentyl)-N-methyl-2-nitrobenzenesulfonamide?
The canonical SMILES for 3-fluoro-N-(5-hydroxypentyl)-N-methyl-2-nitrobenzenesulfonamide is CN(CCCCCO)S(=O)(=O)c1cccc(F)c1[N+](=O)[O-].
What is the InChIKey of 3-fluoro-N-(5-hydroxypentyl)-N-methyl-2-nitrobenzenesulfonamide?
The InChIKey is MJXRPPLBVBYMCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FN2O5S/c1-14(8-3-2-4-9-16)21(19,20)11-7-5-6-10(13)12(11)15(17)18/h5-7,16H,2-4,8-9H2,1H3.
What are the key properties of 3-fluoro-N-(5-hydroxypentyl)-N-methyl-2-nitrobenzenesulfonamide?
3-fluoro-N-(5-hydroxypentyl)-N-methyl-2-nitrobenzenesulfonamide has a molecular weight of 320.34 g/mol, XLogP of 1.52, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-(5-hydroxypentyl)-N-methyl-2-nitrobenzenesulfonamide is sourced from PubChem (CID 107199107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).