5-(aminomethyl)-N-[4-(dimethylamino)butyl]-3-fluoro-2-methylbenzenesulfonamide

C14H24FN3O2S — CID 106051739

IUPAC5-(aminomethyl)-N-[4-(dimethylamino)butyl]-3-fluoro-2-methylbenzenesulfonamide
SMILESCc1c(F)cc(CN)cc1S(=O)(=O)NCCCCN(C)C
InChIInChI=1S/C14H24FN3O2S/c1-11-13(15)8-12(10-16)9-14(11)21(19,20)17-6-4-5-7-18(2)3/h8-9,17H,4-7,10,16H2,1-3H3
InChIKeySQLZANJMBDVDKG-UHFFFAOYSA-N
MW317.43 g/mol
LogP1.21
Rot. Bonds8

About 5-(aminomethyl)-N-[4-(dimethylamino)butyl]-3-fluoro-2-methylbenzenesulfonamide

5-(aminomethyl)-N-[4-(dimethylamino)butyl]-3-fluoro-2-methylbenzenesulfonamide (PubChem CID 106051739) has the molecular formula C14H24FN3O2S and a molecular weight of 317.43 g/mol. Its IUPAC name is 5-(aminomethyl)-N-[4-(dimethylamino)butyl]-3-fluoro-2-methylbenzenesulfonamide.

Molecular Properties

Compound Name5-(aminomethyl)-N-[4-(dimethylamino)butyl]-3-fluoro-2-methylbenzenesulfonamide
PubChem CID106051739
Molecular FormulaC14H24FN3O2S
Molecular Weight317.43 g/mol
Exact Mass317.16
IUPAC Name5-(aminomethyl)-N-[4-(dimethylamino)butyl]-3-fluoro-2-methylbenzenesulfonamide
SMILESCc1c(F)cc(CN)cc1S(=O)(=O)NCCCCN(C)C
InChIInChI=1S/C14H24FN3O2S/c1-11-13(15)8-12(10-16)9-14(11)21(19,20)17-6-4-5-7-18(2)3/h8-9,17H,4-7,10,16H2,1-3H3
InChIKeySQLZANJMBDVDKG-UHFFFAOYSA-N
XLogP1.21
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(aminomethyl)-3-fluoro-N-(4-methoxybutyl)-2-methylbenzenesulfonamide
CID 106053966
5-(aminomethyl)-3-fluoro-N-(5-methoxypentyl)-2-methylbenzenesulfonamide
CID 106092701
5-amino-N-[3-(dimethylamino)propyl]-3-fluoro-2-methylbenzenesulfonamide
CID 79896277
5-amino-N-[4-(dimethylamino)butyl]-2,3-difluorobenzenesulfonamide
CID 65020831
5-(aminomethyl)-3-fluoro-2-methyl-N-(2-thiophen-3-ylethyl)benzenesulfonamide
CID 106049882
3-(aminomethyl)-N-[4-(dimethylamino)butyl]-2-methylbenzenesulfonamide
CID 106051784
5-(aminomethyl)-3-fluoro-N-[2-(1H-imidazol-5-yl)ethyl]-2-methylbenzenesulfonamide
CID 106066514
5-(aminomethyl)-3-fluoro-2-methyl-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]benzenesulfonamide
CID 106411399
5-(aminomethyl)-3-fluoro-2-methyl-N-(2-methyl-3-methylsulfanylpropyl)benzenesulfonamide
CID 106064732
5-(aminomethyl)-N-(cyclohexylmethyl)-3-fluoro-2-methylbenzenesulfonamide
CID 106027797
4-(aminomethyl)-2-bromo-N-[3-(dimethylamino)propyl]benzenesulfonamide
CID 107975735
N-[4-(dimethylamino)butyl]-2-methyl-5-(methylaminomethyl)benzenesulfonamide
CID 106051733

Frequently Asked Questions

What is the IUPAC name of 5-(aminomethyl)-N-[4-(dimethylamino)butyl]-3-fluoro-2-methylbenzenesulfonamide?
The IUPAC name of 5-(aminomethyl)-N-[4-(dimethylamino)butyl]-3-fluoro-2-methylbenzenesulfonamide (CID 106051739) is 5-(aminomethyl)-N-[4-(dimethylamino)butyl]-3-fluoro-2-methylbenzenesulfonamide.
What is the SMILES notation for 5-(aminomethyl)-N-[4-(dimethylamino)butyl]-3-fluoro-2-methylbenzenesulfonamide?
The canonical SMILES for 5-(aminomethyl)-N-[4-(dimethylamino)butyl]-3-fluoro-2-methylbenzenesulfonamide is Cc1c(F)cc(CN)cc1S(=O)(=O)NCCCCN(C)C.
What is the InChIKey of 5-(aminomethyl)-N-[4-(dimethylamino)butyl]-3-fluoro-2-methylbenzenesulfonamide?
The InChIKey is SQLZANJMBDVDKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24FN3O2S/c1-11-13(15)8-12(10-16)9-14(11)21(19,20)17-6-4-5-7-18(2)3/h8-9,17H,4-7,10,16H2,1-3H3.
What are the key properties of 5-(aminomethyl)-N-[4-(dimethylamino)butyl]-3-fluoro-2-methylbenzenesulfonamide?
5-(aminomethyl)-N-[4-(dimethylamino)butyl]-3-fluoro-2-methylbenzenesulfonamide has a molecular weight of 317.43 g/mol, XLogP of 1.21, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(aminomethyl)-N-[4-(dimethylamino)butyl]-3-fluoro-2-methylbenzenesulfonamide is sourced from PubChem (CID 106051739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).