4-fluoro-N,2-dimethyl-N-(1-methylsulfanylpropan-2-yl)-5-nitrobenzenesulfonamide

C12H17FN2O4S2 — CID 115967662

IUPAC4-fluoro-N,2-dimethyl-N-(1-methylsulfanylpropan-2-yl)-5-nitrobenzenesulfonamide
SMILESCSCC(C)N(C)S(=O)(=O)c1cc([N+](=O)[O-])c(F)cc1C
InChIInChI=1S/C12H17FN2O4S2/c1-8-5-10(13)11(15(16)17)6-12(8)21(18,19)14(3)9(2)7-20-4/h5-6,9H,7H2,1-4H3
InChIKeyIASCTMTTYAACEX-UHFFFAOYSA-N
MW336.41 g/mol
LogP2.41
Rot. Bonds6

About 4-fluoro-N,2-dimethyl-N-(1-methylsulfanylpropan-2-yl)-5-nitrobenzenesulfonamide

4-fluoro-N,2-dimethyl-N-(1-methylsulfanylpropan-2-yl)-5-nitrobenzenesulfonamide (PubChem CID 115967662) has the molecular formula C12H17FN2O4S2 and a molecular weight of 336.41 g/mol. Its IUPAC name is 4-fluoro-N,2-dimethyl-N-(1-methylsulfanylpropan-2-yl)-5-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-fluoro-N,2-dimethyl-N-(1-methylsulfanylpropan-2-yl)-5-nitrobenzenesulfonamide
PubChem CID115967662
Molecular FormulaC12H17FN2O4S2
Molecular Weight336.41 g/mol
Exact Mass336.06
IUPAC Name4-fluoro-N,2-dimethyl-N-(1-methylsulfanylpropan-2-yl)-5-nitrobenzenesulfonamide
SMILESCSCC(C)N(C)S(=O)(=O)c1cc([N+](=O)[O-])c(F)cc1C
InChIInChI=1S/C12H17FN2O4S2/c1-8-5-10(13)11(15(16)17)6-12(8)21(18,19)14(3)9(2)7-20-4/h5-6,9H,7H2,1-4H3
InChIKeyIASCTMTTYAACEX-UHFFFAOYSA-N
XLogP2.41
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.41
LogP ≤ 52.41
H-Bond Donors ≤ 50
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-methyl-N-(1-methylsulfanylpropan-2-yl)-2-nitrobenzenesulfonamide
CID 115638825
2-hydroxy-4-methyl-5-[methyl(1-methylsulfanylpropan-2-yl)sulfamoyl]benzoic acid
CID 115985591
5-amino-2,3-difluoro-N-methyl-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide
CID 112656684
5-(aminomethyl)-2-fluoro-N-methyl-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide
CID 112667435
N-[(2R)-butan-2-yl]-N-methyl-2-nitrobenzenesulfonamide
CID 11022024
4-fluoro-2-methyl-N-(2-methylsulfinylpropyl)-5-nitrobenzenesulfonamide
CID 115967741
3,4-difluoro-5-[methyl(1-methylsulfanylpropan-2-yl)sulfamoyl]benzoic acid
CID 104656561
N-but-3-yn-2-yl-4-fluoro-2-methyl-5-nitrobenzenesulfonamide
CID 114416454
2-fluoro-N-methyl-4-(methylaminomethyl)-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide
CID 115988551
N-(2-bromoethyl)-2,4-difluoro-N-methyl-5-nitrobenzenesulfonamide
CID 114189095
5-fluoro-N,3-dimethyl-N-[(2S)-1-methylsulfanylpropan-2-yl]-2-nitrobenzamide
CID 97226413
5-(ethylaminomethyl)-2-fluoro-N-methyl-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide
CID 115988542

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N,2-dimethyl-N-(1-methylsulfanylpropan-2-yl)-5-nitrobenzenesulfonamide?
The IUPAC name of 4-fluoro-N,2-dimethyl-N-(1-methylsulfanylpropan-2-yl)-5-nitrobenzenesulfonamide (CID 115967662) is 4-fluoro-N,2-dimethyl-N-(1-methylsulfanylpropan-2-yl)-5-nitrobenzenesulfonamide.
What is the SMILES notation for 4-fluoro-N,2-dimethyl-N-(1-methylsulfanylpropan-2-yl)-5-nitrobenzenesulfonamide?
The canonical SMILES for 4-fluoro-N,2-dimethyl-N-(1-methylsulfanylpropan-2-yl)-5-nitrobenzenesulfonamide is CSCC(C)N(C)S(=O)(=O)c1cc([N+](=O)[O-])c(F)cc1C.
What is the InChIKey of 4-fluoro-N,2-dimethyl-N-(1-methylsulfanylpropan-2-yl)-5-nitrobenzenesulfonamide?
The InChIKey is IASCTMTTYAACEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FN2O4S2/c1-8-5-10(13)11(15(16)17)6-12(8)21(18,19)14(3)9(2)7-20-4/h5-6,9H,7H2,1-4H3.
What are the key properties of 4-fluoro-N,2-dimethyl-N-(1-methylsulfanylpropan-2-yl)-5-nitrobenzenesulfonamide?
4-fluoro-N,2-dimethyl-N-(1-methylsulfanylpropan-2-yl)-5-nitrobenzenesulfonamide has a molecular weight of 336.41 g/mol, XLogP of 2.41, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N,2-dimethyl-N-(1-methylsulfanylpropan-2-yl)-5-nitrobenzenesulfonamide is sourced from PubChem (CID 115967662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).