3-fluoro-4-methoxy-N-[(3S)-pyrrolidin-3-yl]benzenesulfonamide

C11H15FN2O3S — CID 79685240

IUPAC3-fluoro-4-methoxy-N-[(3S)-pyrrolidin-3-yl]benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N[C@H]2CCNC2)cc1F
InChIInChI=1S/C11H15FN2O3S/c1-17-11-3-2-9(6-10(11)12)18(15,16)14-8-4-5-13-7-8/h2-3,6,8,13-14H,4-5,7H2,1H3/t8-/m0/s1
InChIKeyDOCNNVFBVAKHSN-QMMMGPOBSA-N
MW274.32 g/mol
LogP0.47
Rot. Bonds4

About 3-fluoro-4-methoxy-N-[(3S)-pyrrolidin-3-yl]benzenesulfonamide

3-fluoro-4-methoxy-N-[(3S)-pyrrolidin-3-yl]benzenesulfonamide (PubChem CID 79685240) has the molecular formula C11H15FN2O3S and a molecular weight of 274.32 g/mol. Its IUPAC name is 3-fluoro-4-methoxy-N-[(3S)-pyrrolidin-3-yl]benzenesulfonamide.

Molecular Properties

Compound Name3-fluoro-4-methoxy-N-[(3S)-pyrrolidin-3-yl]benzenesulfonamide
PubChem CID79685240
Molecular FormulaC11H15FN2O3S
Molecular Weight274.32 g/mol
Exact Mass274.08
IUPAC Name3-fluoro-4-methoxy-N-[(3S)-pyrrolidin-3-yl]benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N[C@H]2CCNC2)cc1F
InChIInChI=1S/C11H15FN2O3S/c1-17-11-3-2-9(6-10(11)12)18(15,16)14-8-4-5-13-7-8/h2-3,6,8,13-14H,4-5,7H2,1H3/t8-/m0/s1
InChIKeyDOCNNVFBVAKHSN-QMMMGPOBSA-N
XLogP0.47
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-fluoro-4-methoxy-N-[(3S)-piperidin-3-yl]benzenesulfonamide
CID 104982668
3-fluoro-4-methoxy-N-piperidin-4-ylbenzenesulfonamide;hydrochloride
CID 119960633
3,4-dimethoxy-N-pyrrolidin-3-ylbenzenesulfonamide
CID 62379889
4-(difluoromethoxy)-3-fluoro-N-pyrrolidin-3-ylbenzenesulfonamide;hydrochloride
CID 120874646
3-fluoro-4-methoxy-N-(2-methylpiperidin-4-yl)benzenesulfonamide
CID 106995675
4-bromo-3-fluoro-N-pyrrolidin-3-ylbenzenesulfonamide
CID 103828887
2-fluoro-4,5-dimethoxy-N-[(3S)-pyrrolidin-3-yl]benzenesulfonamide
CID 79686087
4-(difluoromethoxy)-3-fluoro-N-piperidin-4-ylbenzenesulfonamide;hydrochloride
CID 120874438
3,5-dimethoxy-N-pyrrolidin-3-ylbenzenesulfonamide
CID 119967317
2,5-dimethoxy-N-[(3S)-pyrrolidin-3-yl]benzenesulfonamide
CID 79686260
3-bromo-4-ethoxy-N-pyrrolidin-3-ylbenzenesulfonamide
CID 119967107
N-[2-fluoro-5-(pyrrolidin-3-ylsulfamoyl)phenyl]acetamide
CID 119967297

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-methoxy-N-[(3S)-pyrrolidin-3-yl]benzenesulfonamide?
The IUPAC name of 3-fluoro-4-methoxy-N-[(3S)-pyrrolidin-3-yl]benzenesulfonamide (CID 79685240) is 3-fluoro-4-methoxy-N-[(3S)-pyrrolidin-3-yl]benzenesulfonamide.
What is the SMILES notation for 3-fluoro-4-methoxy-N-[(3S)-pyrrolidin-3-yl]benzenesulfonamide?
The canonical SMILES for 3-fluoro-4-methoxy-N-[(3S)-pyrrolidin-3-yl]benzenesulfonamide is COc1ccc(S(=O)(=O)N[C@H]2CCNC2)cc1F.
What is the InChIKey of 3-fluoro-4-methoxy-N-[(3S)-pyrrolidin-3-yl]benzenesulfonamide?
The InChIKey is DOCNNVFBVAKHSN-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H15FN2O3S/c1-17-11-3-2-9(6-10(11)12)18(15,16)14-8-4-5-13-7-8/h2-3,6,8,13-14H,4-5,7H2,1H3/t8-/m0/s1.
What are the key properties of 3-fluoro-4-methoxy-N-[(3S)-pyrrolidin-3-yl]benzenesulfonamide?
3-fluoro-4-methoxy-N-[(3S)-pyrrolidin-3-yl]benzenesulfonamide has a molecular weight of 274.32 g/mol, XLogP of 0.47, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-methoxy-N-[(3S)-pyrrolidin-3-yl]benzenesulfonamide is sourced from PubChem (CID 79685240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).