3-fluoro-N-(3-hydroxypropyl)-2-nitro-N-propan-2-ylbenzenesulfonamide

C12H17FN2O5S — CID 115992192

IUPAC3-fluoro-N-(3-hydroxypropyl)-2-nitro-N-propan-2-ylbenzenesulfonamide
SMILESCC(C)N(CCCO)S(=O)(=O)c1cccc(F)c1[N+](=O)[O-]
InChIInChI=1S/C12H17FN2O5S/c1-9(2)14(7-4-8-16)21(19,20)11-6-3-5-10(13)12(11)15(17)18/h3,5-6,9,16H,4,7-8H2,1-2H3
InChIKeyLYVAQFNVARRBJW-UHFFFAOYSA-N
MW320.34 g/mol
LogP1.52
Rot. Bonds7

About 3-fluoro-N-(3-hydroxypropyl)-2-nitro-N-propan-2-ylbenzenesulfonamide

3-fluoro-N-(3-hydroxypropyl)-2-nitro-N-propan-2-ylbenzenesulfonamide (PubChem CID 115992192) has the molecular formula C12H17FN2O5S and a molecular weight of 320.34 g/mol. Its IUPAC name is 3-fluoro-N-(3-hydroxypropyl)-2-nitro-N-propan-2-ylbenzenesulfonamide.

Molecular Properties

Compound Name3-fluoro-N-(3-hydroxypropyl)-2-nitro-N-propan-2-ylbenzenesulfonamide
PubChem CID115992192
Molecular FormulaC12H17FN2O5S
Molecular Weight320.34 g/mol
Exact Mass320.08
IUPAC Name3-fluoro-N-(3-hydroxypropyl)-2-nitro-N-propan-2-ylbenzenesulfonamide
SMILESCC(C)N(CCCO)S(=O)(=O)c1cccc(F)c1[N+](=O)[O-]
InChIInChI=1S/C12H17FN2O5S/c1-9(2)14(7-4-8-16)21(19,20)11-6-3-5-10(13)12(11)15(17)18/h3,5-6,9,16H,4,7-8H2,1-2H3
InChIKeyLYVAQFNVARRBJW-UHFFFAOYSA-N
XLogP1.52
TPSA100.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-fluoro-N-(5-hydroxypentyl)-N-methyl-2-nitrobenzenesulfonamide
CID 107199107
3-chloro-2-fluoro-N-(3-hydroxypropyl)-N-propan-2-ylbenzenesulfonamide
CID 54916249
N-butyl-3-fluoro-N-methyl-2-nitrobenzenesulfonamide
CID 112686204
3-[(3-fluoro-2-nitrophenyl)sulfonyl-methylamino]-2-methylpropanoic acid
CID 115596412
3-fluoro-N-methyl-2-nitro-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 115589530
N,N-bis(2-chloroethyl)-3-fluoro-2-nitrobenzenesulfonamide
CID 115993134
N-(3-hydroxypropyl)-2-methoxy-N-propan-2-ylbenzenesulfonamide
CID 54916342
2-[(3-fluoro-2-nitrophenyl)sulfonyl-methylamino]acetamide
CID 112686222
methyl 3-[(3-fluoro-2-nitrophenyl)sulfonyl-methylamino]propanoate
CID 115589541
4-chloro-N-(3-hydroxypropyl)-N-propan-2-ylbenzenesulfonamide
CID 54916437
3-fluoro-N-[(2R)-2-hydroxypropyl]-2-nitrobenzenesulfonamide
CID 113345507
3-fluoro-N-(2-hydroxypropyl)-2-nitrobenzenesulfonamide
CID 112702783

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-(3-hydroxypropyl)-2-nitro-N-propan-2-ylbenzenesulfonamide?
The IUPAC name of 3-fluoro-N-(3-hydroxypropyl)-2-nitro-N-propan-2-ylbenzenesulfonamide (CID 115992192) is 3-fluoro-N-(3-hydroxypropyl)-2-nitro-N-propan-2-ylbenzenesulfonamide.
What is the SMILES notation for 3-fluoro-N-(3-hydroxypropyl)-2-nitro-N-propan-2-ylbenzenesulfonamide?
The canonical SMILES for 3-fluoro-N-(3-hydroxypropyl)-2-nitro-N-propan-2-ylbenzenesulfonamide is CC(C)N(CCCO)S(=O)(=O)c1cccc(F)c1[N+](=O)[O-].
What is the InChIKey of 3-fluoro-N-(3-hydroxypropyl)-2-nitro-N-propan-2-ylbenzenesulfonamide?
The InChIKey is LYVAQFNVARRBJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FN2O5S/c1-9(2)14(7-4-8-16)21(19,20)11-6-3-5-10(13)12(11)15(17)18/h3,5-6,9,16H,4,7-8H2,1-2H3.
What are the key properties of 3-fluoro-N-(3-hydroxypropyl)-2-nitro-N-propan-2-ylbenzenesulfonamide?
3-fluoro-N-(3-hydroxypropyl)-2-nitro-N-propan-2-ylbenzenesulfonamide has a molecular weight of 320.34 g/mol, XLogP of 1.52, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-(3-hydroxypropyl)-2-nitro-N-propan-2-ylbenzenesulfonamide is sourced from PubChem (CID 115992192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).