2-fluoro-6-(methylamino)-N-(3-methylsulfanylpropyl)-4-nitrobenzenesulfonamide

C11H16FN3O4S2 — CID 63960814

IUPAC2-fluoro-6-(methylamino)-N-(3-methylsulfanylpropyl)-4-nitrobenzenesulfonamide
SMILESCNc1cc([N+](=O)[O-])cc(F)c1S(=O)(=O)NCCCSC
InChIInChI=1S/C11H16FN3O4S2/c1-13-10-7-8(15(16)17)6-9(12)11(10)21(18,19)14-4-3-5-20-2/h6-7,13-14H,3-5H2,1-2H3
InChIKeyXTJFIVHVOJQGPM-UHFFFAOYSA-N
MW337.40 g/mol
LogP1.81
Rot. Bonds8

About 2-fluoro-6-(methylamino)-N-(3-methylsulfanylpropyl)-4-nitrobenzenesulfonamide

2-fluoro-6-(methylamino)-N-(3-methylsulfanylpropyl)-4-nitrobenzenesulfonamide (PubChem CID 63960814) has the molecular formula C11H16FN3O4S2 and a molecular weight of 337.40 g/mol. Its IUPAC name is 2-fluoro-6-(methylamino)-N-(3-methylsulfanylpropyl)-4-nitrobenzenesulfonamide.

Molecular Properties

Compound Name2-fluoro-6-(methylamino)-N-(3-methylsulfanylpropyl)-4-nitrobenzenesulfonamide
PubChem CID63960814
Molecular FormulaC11H16FN3O4S2
Molecular Weight337.40 g/mol
Exact Mass337.06
IUPAC Name2-fluoro-6-(methylamino)-N-(3-methylsulfanylpropyl)-4-nitrobenzenesulfonamide
SMILESCNc1cc([N+](=O)[O-])cc(F)c1S(=O)(=O)NCCCSC
InChIInChI=1S/C11H16FN3O4S2/c1-13-10-7-8(15(16)17)6-9(12)11(10)21(18,19)14-4-3-5-20-2/h6-7,13-14H,3-5H2,1-2H3
InChIKeyXTJFIVHVOJQGPM-UHFFFAOYSA-N
XLogP1.81
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.40
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

2-(methylamino)-N-(3-methylsulfanylpropyl)-4-nitrobenzenesulfonamide
CID 63962710
2-[[2-fluoro-6-(methylamino)-4-nitrophenyl]sulfonylamino]-N-methylacetamide
CID 62148008
2-fluoro-6-hydrazinyl-4-nitro-N-pentylbenzenesulfonamide
CID 60985877
2-(ethylamino)-N-(3-methylsulfanylpropyl)-4-nitrobenzenesulfonamide
CID 63963778
4-(methylamino)-N-(2-methylsulfanylethyl)-3-nitrobenzenesulfonamide
CID 63961223
2-fluoro-6-hydrazinyl-N-(2-methylbutyl)-4-nitrobenzenesulfonamide
CID 62692698
3-hydrazinyl-N-(3-methylsulfanylpropyl)-5-nitroaniline
CID 80913011
N-(cyclopropylmethyl)-2-fluoro-6-hydrazinyl-4-nitrobenzenesulfonamide
CID 60985987
3-amino-4-fluoro-N-(3-methylsulfanylpropyl)benzenesulfonamide
CID 63981154
2-amino-N-(2-ethoxyethyl)-6-fluoro-4-nitrobenzenesulfonamide
CID 62164203
N-tert-butyl-2-fluoro-6-hydrazinyl-4-nitrobenzenesulfonamide
CID 60985950
3-methoxy-N-(3-methylsulfanylpropyl)-5-nitroaniline
CID 80724268

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-(methylamino)-N-(3-methylsulfanylpropyl)-4-nitrobenzenesulfonamide?
The IUPAC name of 2-fluoro-6-(methylamino)-N-(3-methylsulfanylpropyl)-4-nitrobenzenesulfonamide (CID 63960814) is 2-fluoro-6-(methylamino)-N-(3-methylsulfanylpropyl)-4-nitrobenzenesulfonamide.
What is the SMILES notation for 2-fluoro-6-(methylamino)-N-(3-methylsulfanylpropyl)-4-nitrobenzenesulfonamide?
The canonical SMILES for 2-fluoro-6-(methylamino)-N-(3-methylsulfanylpropyl)-4-nitrobenzenesulfonamide is CNc1cc([N+](=O)[O-])cc(F)c1S(=O)(=O)NCCCSC.
What is the InChIKey of 2-fluoro-6-(methylamino)-N-(3-methylsulfanylpropyl)-4-nitrobenzenesulfonamide?
The InChIKey is XTJFIVHVOJQGPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16FN3O4S2/c1-13-10-7-8(15(16)17)6-9(12)11(10)21(18,19)14-4-3-5-20-2/h6-7,13-14H,3-5H2,1-2H3.
What are the key properties of 2-fluoro-6-(methylamino)-N-(3-methylsulfanylpropyl)-4-nitrobenzenesulfonamide?
2-fluoro-6-(methylamino)-N-(3-methylsulfanylpropyl)-4-nitrobenzenesulfonamide has a molecular weight of 337.40 g/mol, XLogP of 1.81, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-6-(methylamino)-N-(3-methylsulfanylpropyl)-4-nitrobenzenesulfonamide is sourced from PubChem (CID 63960814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).