4-[(1-methylpyrrolidin-3-yl)carbamoyl]benzenesulfonyl fluoride

C12H15FN2O3S — CID 156645477

IUPAC4-[(1-methylpyrrolidin-3-yl)carbamoyl]benzenesulfonyl fluoride
SMILESCN1CCC(NC(=O)c2ccc(S(=O)(=O)F)cc2)C1
InChIInChI=1S/C12H15FN2O3S/c1-15-7-6-10(8-15)14-12(16)9-2-4-11(5-3-9)19(13,17)18/h2-5,10H,6-8H2,1H3,(H,14,16)
InChIKeyBZZRMHQMADNUAC-UHFFFAOYSA-N
MW286.33 g/mol
LogP0.78
Rot. Bonds3

About 4-[(1-methylpyrrolidin-3-yl)carbamoyl]benzenesulfonyl fluoride

4-[(1-methylpyrrolidin-3-yl)carbamoyl]benzenesulfonyl fluoride (PubChem CID 156645477) has the molecular formula C12H15FN2O3S and a molecular weight of 286.33 g/mol. Its IUPAC name is 4-[(1-methylpyrrolidin-3-yl)carbamoyl]benzenesulfonyl fluoride.

Molecular Properties

Compound Name4-[(1-methylpyrrolidin-3-yl)carbamoyl]benzenesulfonyl fluoride
PubChem CID156645477
Molecular FormulaC12H15FN2O3S
Molecular Weight286.33 g/mol
Exact Mass286.08
IUPAC Name4-[(1-methylpyrrolidin-3-yl)carbamoyl]benzenesulfonyl fluoride
SMILESCN1CCC(NC(=O)c2ccc(S(=O)(=O)F)cc2)C1
InChIInChI=1S/C12H15FN2O3S/c1-15-7-6-10(8-15)14-12(16)9-2-4-11(5-3-9)19(13,17)18/h2-5,10H,6-8H2,1H3,(H,14,16)
InChIKeyBZZRMHQMADNUAC-UHFFFAOYSA-N
XLogP0.78
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-fluoro-N-(1-methylpyrrolidin-3-yl)benzamide
CID 47368477
3,5-difluoro-N-(1-methylpyrrolidin-3-yl)benzamide
CID 110473062
4-amino-3-hydroxy-N-(1-methylpyrrolidin-3-yl)benzamide
CID 107074871
4-amino-3,5-difluoro-N-(1-methylpyrrolidin-3-yl)benzamide
CID 63185966
3,4-dimethoxy-N-(1-methylpyrrolidin-3-yl)benzamide
CID 110737599
6-chloro-N-(1-methylpyrrolidin-3-yl)pyridine-3-carboxamide
CID 47375161
3,5-difluoro-4-(methylamino)-N-(1-methylpyrrolidin-3-yl)benzamide
CID 63185967
3-bromo-N-(1-methylpyrrolidin-3-yl)benzamide
CID 61342409
N-(1-methylpiperidin-4-yl)-4-(prop-2-enylsulfamoyl)benzamide
CID 31098524
4-(5-methyl-1,2,4-oxadiazol-3-yl)-N-[(3R)-1-methylpyrrolidin-3-yl]benzamide
CID 90164466
3,6-dimethyl-2-[(1-methylpyrrolidin-3-yl)carbamoyl]benzoic acid
CID 103428990
4-[methyl-(4-methylphenyl)sulfonylamino]-N-(1-methylpiperidin-4-yl)benzamide
CID 53279690

Frequently Asked Questions

What is the IUPAC name of 4-[(1-methylpyrrolidin-3-yl)carbamoyl]benzenesulfonyl fluoride?
The IUPAC name of 4-[(1-methylpyrrolidin-3-yl)carbamoyl]benzenesulfonyl fluoride (CID 156645477) is 4-[(1-methylpyrrolidin-3-yl)carbamoyl]benzenesulfonyl fluoride.
What is the SMILES notation for 4-[(1-methylpyrrolidin-3-yl)carbamoyl]benzenesulfonyl fluoride?
The canonical SMILES for 4-[(1-methylpyrrolidin-3-yl)carbamoyl]benzenesulfonyl fluoride is CN1CCC(NC(=O)c2ccc(S(=O)(=O)F)cc2)C1.
What is the InChIKey of 4-[(1-methylpyrrolidin-3-yl)carbamoyl]benzenesulfonyl fluoride?
The InChIKey is BZZRMHQMADNUAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2O3S/c1-15-7-6-10(8-15)14-12(16)9-2-4-11(5-3-9)19(13,17)18/h2-5,10H,6-8H2,1H3,(H,14,16).
What are the key properties of 4-[(1-methylpyrrolidin-3-yl)carbamoyl]benzenesulfonyl fluoride?
4-[(1-methylpyrrolidin-3-yl)carbamoyl]benzenesulfonyl fluoride has a molecular weight of 286.33 g/mol, XLogP of 0.78, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-methylpyrrolidin-3-yl)carbamoyl]benzenesulfonyl fluoride is sourced from PubChem (CID 156645477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).