3-fluoro-4-methyl-5-nitro-N-propyl-N-pyrrolidin-3-ylbenzenesulfonamide

C14H20FN3O4S — CID 120709369

IUPAC3-fluoro-4-methyl-5-nitro-N-propyl-N-pyrrolidin-3-ylbenzenesulfonamide
SMILESCCCN(C1CCNC1)S(=O)(=O)c1cc(F)c(C)c([N+](=O)[O-])c1
InChIInChI=1S/C14H20FN3O4S/c1-3-6-17(11-4-5-16-9-11)23(21,22)12-7-13(15)10(2)14(8-12)18(19)20/h7-8,11,16H,3-6,9H2,1-2H3
InChIKeyOZAHZNOSYFWDLN-UHFFFAOYSA-N
MW345.40 g/mol
LogP1.80
Rot. Bonds6

About 3-fluoro-4-methyl-5-nitro-N-propyl-N-pyrrolidin-3-ylbenzenesulfonamide

3-fluoro-4-methyl-5-nitro-N-propyl-N-pyrrolidin-3-ylbenzenesulfonamide (PubChem CID 120709369) has the molecular formula C14H20FN3O4S and a molecular weight of 345.40 g/mol. Its IUPAC name is 3-fluoro-4-methyl-5-nitro-N-propyl-N-pyrrolidin-3-ylbenzenesulfonamide.

Molecular Properties

Compound Name3-fluoro-4-methyl-5-nitro-N-propyl-N-pyrrolidin-3-ylbenzenesulfonamide
PubChem CID120709369
Molecular FormulaC14H20FN3O4S
Molecular Weight345.40 g/mol
Exact Mass345.12
IUPAC Name3-fluoro-4-methyl-5-nitro-N-propyl-N-pyrrolidin-3-ylbenzenesulfonamide
SMILESCCCN(C1CCNC1)S(=O)(=O)c1cc(F)c(C)c([N+](=O)[O-])c1
InChIInChI=1S/C14H20FN3O4S/c1-3-6-17(11-4-5-16-9-11)23(21,22)12-7-13(15)10(2)14(8-12)18(19)20/h7-8,11,16H,3-6,9H2,1-2H3
InChIKeyOZAHZNOSYFWDLN-UHFFFAOYSA-N
XLogP1.80
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 51.80
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

4-methoxy-3-nitro-N-piperidin-4-yl-N-propylbenzenesulfonamide;hydrochloride
CID 119994139
2-methyl-5-nitro-N-propyl-N-pyrrolidin-3-ylbenzenesulfonamide;hydrochloride
CID 119976314
4-fluoro-3,5-dimethyl-N-piperidin-4-yl-N-propylbenzenesulfonamide
CID 119993817
3-chloro-4-methyl-N-propyl-N-pyrrolidin-3-ylbenzenesulfonamide;hydrochloride
CID 119976554
2,3-dimethyl-6-nitro-N-piperidin-4-yl-N-propylbenzenesulfonamide
CID 119994131
2-methyl-5-methylsulfonyl-N-propyl-N-pyrrolidin-3-ylbenzenesulfonamide;hydrochloride
CID 119976755
2-methyl-3-nitro-N-piperidin-4-yl-N-propylbenzenesulfonamide
CID 119993938
2,4,6-trimethyl-N-propyl-N-pyrrolidin-3-ylbenzenesulfonamide
CID 63300552
5-chloro-2-nitro-N-piperidin-4-yl-N-propylbenzenesulfonamide;hydrochloride
CID 119994172
1-N,1-N-dimethyl-3-N-propyl-3-N-pyrrolidin-3-ylbenzene-1,3-disulfonamide
CID 119976410
2-fluoro-N-propyl-N-pyrrolidin-3-ylbenzenesulfonamide;hydrochloride
CID 119976534
N-(azetidin-3-yl)-N-ethyl-4-fluoro-3-nitrobenzenesulfonamide
CID 66184704

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-methyl-5-nitro-N-propyl-N-pyrrolidin-3-ylbenzenesulfonamide?
The IUPAC name of 3-fluoro-4-methyl-5-nitro-N-propyl-N-pyrrolidin-3-ylbenzenesulfonamide (CID 120709369) is 3-fluoro-4-methyl-5-nitro-N-propyl-N-pyrrolidin-3-ylbenzenesulfonamide.
What is the SMILES notation for 3-fluoro-4-methyl-5-nitro-N-propyl-N-pyrrolidin-3-ylbenzenesulfonamide?
The canonical SMILES for 3-fluoro-4-methyl-5-nitro-N-propyl-N-pyrrolidin-3-ylbenzenesulfonamide is CCCN(C1CCNC1)S(=O)(=O)c1cc(F)c(C)c([N+](=O)[O-])c1.
What is the InChIKey of 3-fluoro-4-methyl-5-nitro-N-propyl-N-pyrrolidin-3-ylbenzenesulfonamide?
The InChIKey is OZAHZNOSYFWDLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FN3O4S/c1-3-6-17(11-4-5-16-9-11)23(21,22)12-7-13(15)10(2)14(8-12)18(19)20/h7-8,11,16H,3-6,9H2,1-2H3.
What are the key properties of 3-fluoro-4-methyl-5-nitro-N-propyl-N-pyrrolidin-3-ylbenzenesulfonamide?
3-fluoro-4-methyl-5-nitro-N-propyl-N-pyrrolidin-3-ylbenzenesulfonamide has a molecular weight of 345.40 g/mol, XLogP of 1.80, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-methyl-5-nitro-N-propyl-N-pyrrolidin-3-ylbenzenesulfonamide is sourced from PubChem (CID 120709369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).