N-[3-(dimethylamino)propyl]-4-fluoro-3-methyl-5-nitrobenzenesulfonamide

C12H18FN3O4S — CID 115421814

IUPACN-[3-(dimethylamino)propyl]-4-fluoro-3-methyl-5-nitrobenzenesulfonamide
SMILESCc1cc(S(=O)(=O)NCCCN(C)C)cc([N+](=O)[O-])c1F
InChIInChI=1S/C12H18FN3O4S/c1-9-7-10(8-11(12(9)13)16(17)18)21(19,20)14-5-4-6-15(2)3/h7-8,14H,4-6H2,1-3H3
InChIKeyOLZBSIGSUBPPQG-UHFFFAOYSA-N
MW319.36 g/mol
LogP1.27
Rot. Bonds7

About N-[3-(dimethylamino)propyl]-4-fluoro-3-methyl-5-nitrobenzenesulfonamide

N-[3-(dimethylamino)propyl]-4-fluoro-3-methyl-5-nitrobenzenesulfonamide (PubChem CID 115421814) has the molecular formula C12H18FN3O4S and a molecular weight of 319.36 g/mol. Its IUPAC name is N-[3-(dimethylamino)propyl]-4-fluoro-3-methyl-5-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[3-(dimethylamino)propyl]-4-fluoro-3-methyl-5-nitrobenzenesulfonamide
PubChem CID115421814
Molecular FormulaC12H18FN3O4S
Molecular Weight319.36 g/mol
Exact Mass319.10
IUPAC NameN-[3-(dimethylamino)propyl]-4-fluoro-3-methyl-5-nitrobenzenesulfonamide
SMILESCc1cc(S(=O)(=O)NCCCN(C)C)cc([N+](=O)[O-])c1F
InChIInChI=1S/C12H18FN3O4S/c1-9-7-10(8-11(12(9)13)16(17)18)21(19,20)14-5-4-6-15(2)3/h7-8,14H,4-6H2,1-3H3
InChIKeyOLZBSIGSUBPPQG-UHFFFAOYSA-N
XLogP1.27
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 51.27
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-(3-aminopropyl)-4-fluoro-3-methyl-5-nitrobenzenesulfonamide
CID 115421926
4-fluoro-3-methyl-5-nitro-N-prop-2-ynylbenzenesulfonamide
CID 113306303
N-(2,2-dimethylpropyl)-4-fluoro-3-methyl-5-nitrobenzenesulfonamide
CID 115421914
N-[3-(dimethylamino)propyl]-3-(methylamino)-4-nitrobenzenesulfonamide
CID 82846438
N-[(1-ethylcyclopropyl)methyl]-4-fluoro-3-methyl-5-nitrobenzenesulfonamide
CID 103896429
N-(3-iodopropyl)-3,4-dimethyl-5-nitrobenzenesulfonamide
CID 114189123
3-amino-N-[2-(dimethylamino)ethyl]-4-fluoro-5-methylbenzenesulfonamide
CID 113306253
N-(3-aminopropyl)-3-fluoro-4-methyl-5-nitrobenzenesulfonamide;hydrochloride
CID 120706710
4-fluoro-N-(1-hydroxy-2-methylpropan-2-yl)-3-methyl-5-nitrobenzenesulfonamide
CID 115421893
4-fluoro-N-hexan-2-yl-3-methyl-5-nitrobenzenesulfonamide
CID 115421952
4-fluoro-3-methyl-5-nitro-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 115421786
N-butyl-4-methyl-3-nitrobenzenesulfonamide
CID 2836737

Frequently Asked Questions

What is the IUPAC name of N-[3-(dimethylamino)propyl]-4-fluoro-3-methyl-5-nitrobenzenesulfonamide?
The IUPAC name of N-[3-(dimethylamino)propyl]-4-fluoro-3-methyl-5-nitrobenzenesulfonamide (CID 115421814) is N-[3-(dimethylamino)propyl]-4-fluoro-3-methyl-5-nitrobenzenesulfonamide.
What is the SMILES notation for N-[3-(dimethylamino)propyl]-4-fluoro-3-methyl-5-nitrobenzenesulfonamide?
The canonical SMILES for N-[3-(dimethylamino)propyl]-4-fluoro-3-methyl-5-nitrobenzenesulfonamide is Cc1cc(S(=O)(=O)NCCCN(C)C)cc([N+](=O)[O-])c1F.
What is the InChIKey of N-[3-(dimethylamino)propyl]-4-fluoro-3-methyl-5-nitrobenzenesulfonamide?
The InChIKey is OLZBSIGSUBPPQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18FN3O4S/c1-9-7-10(8-11(12(9)13)16(17)18)21(19,20)14-5-4-6-15(2)3/h7-8,14H,4-6H2,1-3H3.
What are the key properties of N-[3-(dimethylamino)propyl]-4-fluoro-3-methyl-5-nitrobenzenesulfonamide?
N-[3-(dimethylamino)propyl]-4-fluoro-3-methyl-5-nitrobenzenesulfonamide has a molecular weight of 319.36 g/mol, XLogP of 1.27, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(dimethylamino)propyl]-4-fluoro-3-methyl-5-nitrobenzenesulfonamide is sourced from PubChem (CID 115421814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).