3-amino-4-fluoro-5-methyl-N-[(1-methylpiperidin-2-yl)methyl]benzenesulfonamide

C14H22FN3O2S — CID 115421493

IUPAC3-amino-4-fluoro-5-methyl-N-[(1-methylpiperidin-2-yl)methyl]benzenesulfonamide
SMILESCc1cc(S(=O)(=O)NCC2CCCCN2C)cc(N)c1F
InChIInChI=1S/C14H22FN3O2S/c1-10-7-12(8-13(16)14(10)15)21(19,20)17-9-11-5-3-4-6-18(11)2/h7-8,11,17H,3-6,9,16H2,1-2H3
InChIKeyVCASAMREQUMKSA-UHFFFAOYSA-N
MW315.41 g/mol
LogP1.48
Rot. Bonds4

About 3-amino-4-fluoro-5-methyl-N-[(1-methylpiperidin-2-yl)methyl]benzenesulfonamide

3-amino-4-fluoro-5-methyl-N-[(1-methylpiperidin-2-yl)methyl]benzenesulfonamide (PubChem CID 115421493) has the molecular formula C14H22FN3O2S and a molecular weight of 315.41 g/mol. Its IUPAC name is 3-amino-4-fluoro-5-methyl-N-[(1-methylpiperidin-2-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name3-amino-4-fluoro-5-methyl-N-[(1-methylpiperidin-2-yl)methyl]benzenesulfonamide
PubChem CID115421493
Molecular FormulaC14H22FN3O2S
Molecular Weight315.41 g/mol
Exact Mass315.14
IUPAC Name3-amino-4-fluoro-5-methyl-N-[(1-methylpiperidin-2-yl)methyl]benzenesulfonamide
SMILESCc1cc(S(=O)(=O)NCC2CCCCN2C)cc(N)c1F
InChIInChI=1S/C14H22FN3O2S/c1-10-7-12(8-13(16)14(10)15)21(19,20)17-9-11-5-3-4-6-18(11)2/h7-8,11,17H,3-6,9,16H2,1-2H3
InChIKeyVCASAMREQUMKSA-UHFFFAOYSA-N
XLogP1.48
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.41
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-amino-N-(cyclobutylmethyl)-4-fluoro-5-methylbenzenesulfonamide
CID 115421211
3-amino-4-fluoro-5-methyl-N-[(2-methylcyclohexyl)methyl]benzenesulfonamide
CID 115421485
4-amino-3-chloro-N-[(1-methylpiperidin-2-yl)methyl]benzenesulfonamide
CID 115329954
3-amino-N-(2,2-dimethylpropyl)-4-fluoro-5-methylbenzenesulfonamide
CID 115421409
4-cyano-3-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]benzenesulfonamide
CID 106833161
3-amino-4-fluoro-5-methyl-N-(1-methylpyrrolidin-3-yl)benzenesulfonamide
CID 115421440
3-amino-N-(cyclopentylmethyl)-4,5-dimethylbenzenesulfonamide
CID 43370956
3-amino-4-fluoro-5-methyl-N-(1-methyl-2-oxopyrrolidin-3-yl)benzenesulfonamide
CID 106250389
5-(aminomethyl)-N-[(1-methylpyrrolidin-2-yl)methyl]-1-propylpyrrole-3-sulfonamide
CID 106094824
4-fluoro-3-(hydroxymethyl)-N-[(1-methylpyrrolidin-2-yl)methyl]benzenesulfonamide
CID 106022558
3-amino-4-fluoro-5-methyl-N-(2-methylcycloheptyl)benzenesulfonamide
CID 115421698
5-(hydroxymethyl)-4-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]thiophene-2-sulfonamide
CID 106022534

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-fluoro-5-methyl-N-[(1-methylpiperidin-2-yl)methyl]benzenesulfonamide?
The IUPAC name of 3-amino-4-fluoro-5-methyl-N-[(1-methylpiperidin-2-yl)methyl]benzenesulfonamide (CID 115421493) is 3-amino-4-fluoro-5-methyl-N-[(1-methylpiperidin-2-yl)methyl]benzenesulfonamide.
What is the SMILES notation for 3-amino-4-fluoro-5-methyl-N-[(1-methylpiperidin-2-yl)methyl]benzenesulfonamide?
The canonical SMILES for 3-amino-4-fluoro-5-methyl-N-[(1-methylpiperidin-2-yl)methyl]benzenesulfonamide is Cc1cc(S(=O)(=O)NCC2CCCCN2C)cc(N)c1F.
What is the InChIKey of 3-amino-4-fluoro-5-methyl-N-[(1-methylpiperidin-2-yl)methyl]benzenesulfonamide?
The InChIKey is VCASAMREQUMKSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22FN3O2S/c1-10-7-12(8-13(16)14(10)15)21(19,20)17-9-11-5-3-4-6-18(11)2/h7-8,11,17H,3-6,9,16H2,1-2H3.
What are the key properties of 3-amino-4-fluoro-5-methyl-N-[(1-methylpiperidin-2-yl)methyl]benzenesulfonamide?
3-amino-4-fluoro-5-methyl-N-[(1-methylpiperidin-2-yl)methyl]benzenesulfonamide has a molecular weight of 315.41 g/mol, XLogP of 1.48, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-fluoro-5-methyl-N-[(1-methylpiperidin-2-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 115421493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).