5-amino-3-fluoro-N,2-dimethyl-N-[(1-methylpyrrolidin-3-yl)methyl]benzenesulfonamide

C14H22FN3O2S — CID 79901563

IUPAC5-amino-3-fluoro-N,2-dimethyl-N-[(1-methylpyrrolidin-3-yl)methyl]benzenesulfonamide
SMILESCc1c(F)cc(N)cc1S(=O)(=O)N(C)CC1CCN(C)C1
InChIInChI=1S/C14H22FN3O2S/c1-10-13(15)6-12(16)7-14(10)21(19,20)18(3)9-11-4-5-17(2)8-11/h6-7,11H,4-5,8-9,16H2,1-3H3
InChIKeyXSEDQOHTLANXLX-UHFFFAOYSA-N
MW315.41 g/mol
LogP1.29
Rot. Bonds4

About 5-amino-3-fluoro-N,2-dimethyl-N-[(1-methylpyrrolidin-3-yl)methyl]benzenesulfonamide

5-amino-3-fluoro-N,2-dimethyl-N-[(1-methylpyrrolidin-3-yl)methyl]benzenesulfonamide (PubChem CID 79901563) has the molecular formula C14H22FN3O2S and a molecular weight of 315.41 g/mol. Its IUPAC name is 5-amino-3-fluoro-N,2-dimethyl-N-[(1-methylpyrrolidin-3-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name5-amino-3-fluoro-N,2-dimethyl-N-[(1-methylpyrrolidin-3-yl)methyl]benzenesulfonamide
PubChem CID79901563
Molecular FormulaC14H22FN3O2S
Molecular Weight315.41 g/mol
Exact Mass315.14
IUPAC Name5-amino-3-fluoro-N,2-dimethyl-N-[(1-methylpyrrolidin-3-yl)methyl]benzenesulfonamide
SMILESCc1c(F)cc(N)cc1S(=O)(=O)N(C)CC1CCN(C)C1
InChIInChI=1S/C14H22FN3O2S/c1-10-13(15)6-12(16)7-14(10)21(19,20)18(3)9-11-4-5-17(2)8-11/h6-7,11H,4-5,8-9,16H2,1-3H3
InChIKeyXSEDQOHTLANXLX-UHFFFAOYSA-N
XLogP1.29
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.41
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-amino-N,2-dimethyl-N-[(1-methylpyrrolidin-3-yl)methyl]benzenesulfonamide
CID 63275930
4-amino-3-fluoro-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]benzenesulfonamide
CID 82843657
2-bromo-4,6-difluoro-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]benzenesulfonamide
CID 63274882
5-amino-3-fluoro-N,2-dimethyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 79896031
N,2-dimethyl-N-[[(3R)-1-methylpyrrolidin-3-yl]methyl]benzenesulfonamide
CID 118549662
5-amino-3-fluoro-N,2-dimethyl-N-propylbenzenesulfonamide
CID 79896365
2-amino-4-cyano-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]benzenesulfonamide
CID 64899797
3-(4-ethylpiperidin-1-yl)sulfonyl-5-fluoro-4-methylaniline
CID 79896386
5-amino-2,3-difluoro-N-[(1-methylpyrrolidin-3-yl)methyl]benzenesulfonamide
CID 65020700
3-methyl-5-[methyl-[(1-methylpyrrolidin-3-yl)methyl]sulfamoyl]thiophene-2-carboxylic acid
CID 63275730
1-(5-amino-3-fluoro-2-methylphenyl)sulfonylpyrrolidin-3-ol
CID 79896400
3-[methyl-[(1-methylpyrrolidin-3-yl)methyl]sulfamoyl]thiophene-2-carboxylic acid
CID 63275642

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-fluoro-N,2-dimethyl-N-[(1-methylpyrrolidin-3-yl)methyl]benzenesulfonamide?
The IUPAC name of 5-amino-3-fluoro-N,2-dimethyl-N-[(1-methylpyrrolidin-3-yl)methyl]benzenesulfonamide (CID 79901563) is 5-amino-3-fluoro-N,2-dimethyl-N-[(1-methylpyrrolidin-3-yl)methyl]benzenesulfonamide.
What is the SMILES notation for 5-amino-3-fluoro-N,2-dimethyl-N-[(1-methylpyrrolidin-3-yl)methyl]benzenesulfonamide?
The canonical SMILES for 5-amino-3-fluoro-N,2-dimethyl-N-[(1-methylpyrrolidin-3-yl)methyl]benzenesulfonamide is Cc1c(F)cc(N)cc1S(=O)(=O)N(C)CC1CCN(C)C1.
What is the InChIKey of 5-amino-3-fluoro-N,2-dimethyl-N-[(1-methylpyrrolidin-3-yl)methyl]benzenesulfonamide?
The InChIKey is XSEDQOHTLANXLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22FN3O2S/c1-10-13(15)6-12(16)7-14(10)21(19,20)18(3)9-11-4-5-17(2)8-11/h6-7,11H,4-5,8-9,16H2,1-3H3.
What are the key properties of 5-amino-3-fluoro-N,2-dimethyl-N-[(1-methylpyrrolidin-3-yl)methyl]benzenesulfonamide?
5-amino-3-fluoro-N,2-dimethyl-N-[(1-methylpyrrolidin-3-yl)methyl]benzenesulfonamide has a molecular weight of 315.41 g/mol, XLogP of 1.29, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-fluoro-N,2-dimethyl-N-[(1-methylpyrrolidin-3-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 79901563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).