N-[[4-(aminomethyl)phenyl]methyl]-2,6-difluorobenzenesulfonamide

C14H14F2N2O2S — CID 81093126

IUPACN-[[4-(aminomethyl)phenyl]methyl]-2,6-difluorobenzenesulfonamide
SMILESNCc1ccc(CNS(=O)(=O)c2c(F)cccc2F)cc1
InChIInChI=1S/C14H14F2N2O2S/c15-12-2-1-3-13(16)14(12)21(19,20)18-9-11-6-4-10(8-17)5-7-11/h1-7,18H,8-9,17H2
InChIKeyCMRFQSUSVCGIFH-UHFFFAOYSA-N
MW312.34 g/mol
LogP1.90
Rot. Bonds5

About N-[[4-(aminomethyl)phenyl]methyl]-2,6-difluorobenzenesulfonamide

N-[[4-(aminomethyl)phenyl]methyl]-2,6-difluorobenzenesulfonamide (PubChem CID 81093126) has the molecular formula C14H14F2N2O2S and a molecular weight of 312.34 g/mol. Its IUPAC name is N-[[4-(aminomethyl)phenyl]methyl]-2,6-difluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[[4-(aminomethyl)phenyl]methyl]-2,6-difluorobenzenesulfonamide
PubChem CID81093126
Molecular FormulaC14H14F2N2O2S
Molecular Weight312.34 g/mol
Exact Mass312.07
IUPAC NameN-[[4-(aminomethyl)phenyl]methyl]-2,6-difluorobenzenesulfonamide
SMILESNCc1ccc(CNS(=O)(=O)c2c(F)cccc2F)cc1
InChIInChI=1S/C14H14F2N2O2S/c15-12-2-1-3-13(16)14(12)21(19,20)18-9-11-6-4-10(8-17)5-7-11/h1-7,18H,8-9,17H2
InChIKeyCMRFQSUSVCGIFH-UHFFFAOYSA-N
XLogP1.90
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.34
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2-aminoethyl)-2,6-difluorobenzenesulfonamide
CID 43603529
N-[(3-bromo-4-fluorophenyl)methyl]-2,6-difluorobenzenesulfonamide
CID 3738219
2,6-difluoro-N-[(4-propan-2-yloxyphenyl)methyl]benzenesulfonamide
CID 46595987
N-[[4-(aminomethyl)phenyl]methyl]-4-chloro-2-fluorobenzenesulfonamide
CID 81094378
N-[[4-(aminomethyl)phenyl]methyl]-4-chlorobenzenesulfonamide
CID 81089757
4-(aminomethyl)-N-benzylbenzenesulfonamide;hydrochloride
CID 22051273
N-[[4-(2-aminoethyl)phenyl]methyl]-2-fluorobenzenesulfonamide
CID 62502665
4-amino-2,6-difluoro-N-[(4-methylphenyl)methyl]benzenesulfonamide
CID 60985509
N-(2-amino-2-methylpropyl)-2,6-difluorobenzenesulfonamide;hydrochloride
CID 119987957
N-[[4-(aminomethyl)phenyl]methyl]-4-methylbenzenesulfonamide
CID 60919101
2-amino-N-benzyl-3-fluorobenzenesulfonamide
CID 62058430
N-[[4-(aminomethyl)phenyl]methyl]-3-chlorobenzenesulfonamide
CID 81090139

Frequently Asked Questions

What is the IUPAC name of N-[[4-(aminomethyl)phenyl]methyl]-2,6-difluorobenzenesulfonamide?
The IUPAC name of N-[[4-(aminomethyl)phenyl]methyl]-2,6-difluorobenzenesulfonamide (CID 81093126) is N-[[4-(aminomethyl)phenyl]methyl]-2,6-difluorobenzenesulfonamide.
What is the SMILES notation for N-[[4-(aminomethyl)phenyl]methyl]-2,6-difluorobenzenesulfonamide?
The canonical SMILES for N-[[4-(aminomethyl)phenyl]methyl]-2,6-difluorobenzenesulfonamide is NCc1ccc(CNS(=O)(=O)c2c(F)cccc2F)cc1.
What is the InChIKey of N-[[4-(aminomethyl)phenyl]methyl]-2,6-difluorobenzenesulfonamide?
The InChIKey is CMRFQSUSVCGIFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F2N2O2S/c15-12-2-1-3-13(16)14(12)21(19,20)18-9-11-6-4-10(8-17)5-7-11/h1-7,18H,8-9,17H2.
What are the key properties of N-[[4-(aminomethyl)phenyl]methyl]-2,6-difluorobenzenesulfonamide?
N-[[4-(aminomethyl)phenyl]methyl]-2,6-difluorobenzenesulfonamide has a molecular weight of 312.34 g/mol, XLogP of 1.90, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(aminomethyl)phenyl]methyl]-2,6-difluorobenzenesulfonamide is sourced from PubChem (CID 81093126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).