N-[2-(dimethylamino)propyl]-3-fluoro-4-nitrobenzenesulfonamide

C11H16FN3O4S — CID 82844132

IUPACN-[2-(dimethylamino)propyl]-3-fluoro-4-nitrobenzenesulfonamide
SMILESCC(CNS(=O)(=O)c1ccc([N+](=O)[O-])c(F)c1)N(C)C
InChIInChI=1S/C11H16FN3O4S/c1-8(14(2)3)7-13-20(18,19)9-4-5-11(15(16)17)10(12)6-9/h4-6,8,13H,7H2,1-3H3
InChIKeyPURBCYLZNJOCMW-UHFFFAOYSA-N
MW305.33 g/mol
LogP0.96
Rot. Bonds6

About N-[2-(dimethylamino)propyl]-3-fluoro-4-nitrobenzenesulfonamide

N-[2-(dimethylamino)propyl]-3-fluoro-4-nitrobenzenesulfonamide (PubChem CID 82844132) has the molecular formula C11H16FN3O4S and a molecular weight of 305.33 g/mol. Its IUPAC name is N-[2-(dimethylamino)propyl]-3-fluoro-4-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)propyl]-3-fluoro-4-nitrobenzenesulfonamide
PubChem CID82844132
Molecular FormulaC11H16FN3O4S
Molecular Weight305.33 g/mol
Exact Mass305.08
IUPAC NameN-[2-(dimethylamino)propyl]-3-fluoro-4-nitrobenzenesulfonamide
SMILESCC(CNS(=O)(=O)c1ccc([N+](=O)[O-])c(F)c1)N(C)C
InChIInChI=1S/C11H16FN3O4S/c1-8(14(2)3)7-13-20(18,19)9-4-5-11(15(16)17)10(12)6-9/h4-6,8,13H,7H2,1-3H3
InChIKeyPURBCYLZNJOCMW-UHFFFAOYSA-N
XLogP0.96
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 50.96
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

N-[2-(dimethylamino)propyl]-3-hydrazinyl-4-nitrobenzenesulfonamide
CID 82847704
3-[(3-fluoro-4-nitrophenyl)sulfonylamino]-2-methylpropanoic acid
CID 82844659
N-(2-amino-4-methylpentyl)-3-fluoro-4-nitrobenzenesulfonamide
CID 82844848
3-fluoro-N-(3-hydroxybutyl)-4-nitrobenzenesulfonamide
CID 82854209
3-fluoro-N-(5-methylhexyl)-4-nitrobenzenesulfonamide
CID 82847480
3-[(3-fluoro-4-nitrophenyl)sulfonylamino]-2-methoxypropanoic acid
CID 106108278
3-(aminomethyl)-N-[2-(dimethylamino)propyl]-4-fluorobenzenesulfonamide
CID 63288638
N-(2-bromoethyl)-3-fluoro-4-nitrobenzenesulfonamide
CID 82854741
4-fluoro-N-(2-hydroxypropyl)-3-nitrobenzenesulfonamide
CID 43502399
N-ethyl-2-[(3-fluoro-4-nitrophenyl)sulfonylamino]acetamide
CID 82839125
N-(2-bromoprop-2-enyl)-3-fluoro-4-nitrobenzenesulfonamide
CID 113465012
4-fluoro-N-(3-hydroxy-2-methylpropyl)-3-nitrobenzenesulfonamide
CID 65034551

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)propyl]-3-fluoro-4-nitrobenzenesulfonamide?
The IUPAC name of N-[2-(dimethylamino)propyl]-3-fluoro-4-nitrobenzenesulfonamide (CID 82844132) is N-[2-(dimethylamino)propyl]-3-fluoro-4-nitrobenzenesulfonamide.
What is the SMILES notation for N-[2-(dimethylamino)propyl]-3-fluoro-4-nitrobenzenesulfonamide?
The canonical SMILES for N-[2-(dimethylamino)propyl]-3-fluoro-4-nitrobenzenesulfonamide is CC(CNS(=O)(=O)c1ccc([N+](=O)[O-])c(F)c1)N(C)C.
What is the InChIKey of N-[2-(dimethylamino)propyl]-3-fluoro-4-nitrobenzenesulfonamide?
The InChIKey is PURBCYLZNJOCMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16FN3O4S/c1-8(14(2)3)7-13-20(18,19)9-4-5-11(15(16)17)10(12)6-9/h4-6,8,13H,7H2,1-3H3.
What are the key properties of N-[2-(dimethylamino)propyl]-3-fluoro-4-nitrobenzenesulfonamide?
N-[2-(dimethylamino)propyl]-3-fluoro-4-nitrobenzenesulfonamide has a molecular weight of 305.33 g/mol, XLogP of 0.96, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)propyl]-3-fluoro-4-nitrobenzenesulfonamide is sourced from PubChem (CID 82844132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).