4-fluoro-2-methyl-N-(2-methylsulfinylpropyl)-5-nitrobenzenesulfonamide

C11H15FN2O5S2 — CID 115967741

IUPAC4-fluoro-2-methyl-N-(2-methylsulfinylpropyl)-5-nitrobenzenesulfonamide
SMILESCc1cc(F)c([N+](=O)[O-])cc1S(=O)(=O)NCC(C)S(C)=O
InChIInChI=1S/C11H15FN2O5S2/c1-7-4-9(12)10(14(15)16)5-11(7)21(18,19)13-6-8(2)20(3)17/h4-5,8,13H,6H2,1-3H3
InChIKeyBCKRVSGPCPTOPC-UHFFFAOYSA-N
MW338.38 g/mol
LogP1.09
Rot. Bonds6

About 4-fluoro-2-methyl-N-(2-methylsulfinylpropyl)-5-nitrobenzenesulfonamide

4-fluoro-2-methyl-N-(2-methylsulfinylpropyl)-5-nitrobenzenesulfonamide (PubChem CID 115967741) has the molecular formula C11H15FN2O5S2 and a molecular weight of 338.38 g/mol. Its IUPAC name is 4-fluoro-2-methyl-N-(2-methylsulfinylpropyl)-5-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-fluoro-2-methyl-N-(2-methylsulfinylpropyl)-5-nitrobenzenesulfonamide
PubChem CID115967741
Molecular FormulaC11H15FN2O5S2
Molecular Weight338.38 g/mol
Exact Mass338.04
IUPAC Name4-fluoro-2-methyl-N-(2-methylsulfinylpropyl)-5-nitrobenzenesulfonamide
SMILESCc1cc(F)c([N+](=O)[O-])cc1S(=O)(=O)NCC(C)S(C)=O
InChIInChI=1S/C11H15FN2O5S2/c1-7-4-9(12)10(14(15)16)5-11(7)21(18,19)13-6-8(2)20(3)17/h4-5,8,13H,6H2,1-3H3
InChIKeyBCKRVSGPCPTOPC-UHFFFAOYSA-N
XLogP1.09
TPSA106.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.38
LogP ≤ 51.09
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

5-bromo-N-(2-methylsulfinylpropyl)-2-nitrobenzenesulfonamide
CID 115763706
3-fluoro-N-(2-methylsulfinylpropyl)-2-nitrobenzenesulfonamide
CID 115763672
2,4-difluoro-N-(3-hydroxy-2-methylpropyl)-5-nitrobenzenesulfonamide
CID 65034500
4-fluoro-2-methyl-5-nitro-N-[(E)-pent-3-enyl]benzenesulfonamide
CID 115967651
N-but-3-yn-2-yl-4-fluoro-2-methyl-5-nitrobenzenesulfonamide
CID 114416454
2-fluoro-N-(2-methylsulfinylpropyl)benzenesulfonamide
CID 115763664
4-fluoro-2-methyl-N-[[4-(methylsulfamoylmethyl)phenyl]methyl]-5-nitrobenzenesulfonamide
CID 75379747
4-methyl-3-(2-methylsulfinylpropylsulfamoyl)benzoic acid
CID 104656134
N-[(3-fluoro-4-nitrophenyl)methyl]-2-methylsulfinylpropan-1-amine
CID 113484088
2-amino-5-fluoro-N-(2-methylsulfinylpropyl)benzenesulfonamide
CID 113483973
4-chloro-N-(2-hydroxypentyl)-2-methyl-5-nitrobenzenesulfonamide
CID 115754467
2,4-difluoro-5-nitro-N-propan-2-ylbenzenesulfonamide
CID 60660783

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-methyl-N-(2-methylsulfinylpropyl)-5-nitrobenzenesulfonamide?
The IUPAC name of 4-fluoro-2-methyl-N-(2-methylsulfinylpropyl)-5-nitrobenzenesulfonamide (CID 115967741) is 4-fluoro-2-methyl-N-(2-methylsulfinylpropyl)-5-nitrobenzenesulfonamide.
What is the SMILES notation for 4-fluoro-2-methyl-N-(2-methylsulfinylpropyl)-5-nitrobenzenesulfonamide?
The canonical SMILES for 4-fluoro-2-methyl-N-(2-methylsulfinylpropyl)-5-nitrobenzenesulfonamide is Cc1cc(F)c([N+](=O)[O-])cc1S(=O)(=O)NCC(C)S(C)=O.
What is the InChIKey of 4-fluoro-2-methyl-N-(2-methylsulfinylpropyl)-5-nitrobenzenesulfonamide?
The InChIKey is BCKRVSGPCPTOPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15FN2O5S2/c1-7-4-9(12)10(14(15)16)5-11(7)21(18,19)13-6-8(2)20(3)17/h4-5,8,13H,6H2,1-3H3.
What are the key properties of 4-fluoro-2-methyl-N-(2-methylsulfinylpropyl)-5-nitrobenzenesulfonamide?
4-fluoro-2-methyl-N-(2-methylsulfinylpropyl)-5-nitrobenzenesulfonamide has a molecular weight of 338.38 g/mol, XLogP of 1.09, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-methyl-N-(2-methylsulfinylpropyl)-5-nitrobenzenesulfonamide is sourced from PubChem (CID 115967741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).