N-[[4-(aminomethyl)phenyl]methyl]-4-methylbenzenesulfonamide;2,2,2-trifluoroacetic acid

C17H19F3N2O4S — CID 70094597

IUPACN-[[4-(aminomethyl)phenyl]methyl]-4-methylbenzenesulfonamide;2,2,2-trifluoroacetic acid
SMILESCc1ccc(S(=O)(=O)NCc2ccc(CN)cc2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H18N2O2S.C2HF3O2/c1-12-2-8-15(9-3-12)20(18,19)17-11-14-6-4-13(10-16)5-7-14;3-2(4,5)1(6)7/h2-9,17H,10-11,16H2,1H3;(H,6,7)
InChIKeyKYKBRLKQHAUKLS-UHFFFAOYSA-N
MW404.41 g/mol
LogP2.57
Rot. Bonds5

About N-[[4-(aminomethyl)phenyl]methyl]-4-methylbenzenesulfonamide;2,2,2-trifluoroacetic acid

N-[[4-(aminomethyl)phenyl]methyl]-4-methylbenzenesulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 70094597) has the molecular formula C17H19F3N2O4S and a molecular weight of 404.41 g/mol. Its IUPAC name is N-[[4-(aminomethyl)phenyl]methyl]-4-methylbenzenesulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[[4-(aminomethyl)phenyl]methyl]-4-methylbenzenesulfonamide;2,2,2-trifluoroacetic acid
PubChem CID70094597
Molecular FormulaC17H19F3N2O4S
Molecular Weight404.41 g/mol
Exact Mass404.10
IUPAC NameN-[[4-(aminomethyl)phenyl]methyl]-4-methylbenzenesulfonamide;2,2,2-trifluoroacetic acid
SMILESCc1ccc(S(=O)(=O)NCc2ccc(CN)cc2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H18N2O2S.C2HF3O2/c1-12-2-8-15(9-3-12)20(18,19)17-11-14-6-4-13(10-16)5-7-14;3-2(4,5)1(6)7/h2-9,17H,10-11,16H2,1H3;(H,6,7)
InChIKeyKYKBRLKQHAUKLS-UHFFFAOYSA-N
XLogP2.57
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.41
LogP ≤ 52.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze N-[[4-(aminomethyl)phenyl]methyl]-4-methylbenzenesulfonamide;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[[4-(aminomethyl)phenyl]methyl]-4-methylbenzenesulfonamide
CID 60919101
4-(aminomethyl)-N-benzylbenzenesulfonamide;hydrochloride
CID 22051273
N-[4-[(4-methylphenyl)methylsulfamoyl]phenyl]acetamide
CID 669174
N-[(4-bromophenyl)methyl]-4-methylbenzenesulfonamide
CID 3370668
N-[[4-(aminomethyl)phenyl]methyl]-4-chlorobenzenesulfonamide
CID 81089757
N-[[4-(aminomethyl)-2-fluorophenyl]methyl]-4-methylbenzenesulfonamide
CID 63359101
[4-[[(4-methylphenyl)sulfonylamino]methyl]phenyl] acetate
CID 177425846
4-(1-aminoethyl)-N-[(4-methylphenyl)methyl]benzenesulfonamide
CID 43097507
N-(2-amino-2,2-difluoroethyl)-4-methylbenzenesulfonamide
CID 130184477
4-(aminomethyl)-N-[(6-methyl-3-pyridinyl)methyl]benzenesulfonamide
CID 63008707
4-(aminomethyl)-N-(4-methylphenyl)benzenesulfonamide
CID 16643195
2-methyl-5-[(4-methylphenyl)methylsulfamoyl]benzamide
CID 3439524

Frequently Asked Questions

What is the IUPAC name of N-[[4-(aminomethyl)phenyl]methyl]-4-methylbenzenesulfonamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[[4-(aminomethyl)phenyl]methyl]-4-methylbenzenesulfonamide;2,2,2-trifluoroacetic acid (CID 70094597) is N-[[4-(aminomethyl)phenyl]methyl]-4-methylbenzenesulfonamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[[4-(aminomethyl)phenyl]methyl]-4-methylbenzenesulfonamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[[4-(aminomethyl)phenyl]methyl]-4-methylbenzenesulfonamide;2,2,2-trifluoroacetic acid is Cc1ccc(S(=O)(=O)NCc2ccc(CN)cc2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[[4-(aminomethyl)phenyl]methyl]-4-methylbenzenesulfonamide;2,2,2-trifluoroacetic acid?
The InChIKey is KYKBRLKQHAUKLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O2S.C2HF3O2/c1-12-2-8-15(9-3-12)20(18,19)17-11-14-6-4-13(10-16)5-7-14;3-2(4,5)1(6)7/h2-9,17H,10-11,16H2,1H3;(H,6,7).
What are the key properties of N-[[4-(aminomethyl)phenyl]methyl]-4-methylbenzenesulfonamide;2,2,2-trifluoroacetic acid?
N-[[4-(aminomethyl)phenyl]methyl]-4-methylbenzenesulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 404.41 g/mol, XLogP of 2.57, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(aminomethyl)phenyl]methyl]-4-methylbenzenesulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 70094597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).