N-[[3-[4-(aminomethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-N,3,4-trimethylbenzenesulfonamide;hydrochloride

C19H23ClN4O3S — CID 120892412

IUPACN-[[3-[4-(aminomethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-N,3,4-trimethylbenzenesulfonamide;hydrochloride
SMILESCc1ccc(S(=O)(=O)N(C)Cc2nc(-c3ccc(CN)cc3)no2)cc1C.Cl
InChIInChI=1S/C19H22N4O3S.ClH/c1-13-4-9-17(10-14(13)2)27(24,25)23(3)12-18-21-19(22-26-18)16-7-5-15(11-20)6-8-16;/h4-10H,11-12,20H2,1-3H3;1H
InChIKeyVBXDOPYRTUYMSW-UHFFFAOYSA-N
MW422.94 g/mol
LogP3.05
Rot. Bonds6

About N-[[3-[4-(aminomethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-N,3,4-trimethylbenzenesulfonamide;hydrochloride

N-[[3-[4-(aminomethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-N,3,4-trimethylbenzenesulfonamide;hydrochloride (PubChem CID 120892412) has the molecular formula C19H23ClN4O3S and a molecular weight of 422.94 g/mol. Its IUPAC name is N-[[3-[4-(aminomethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-N,3,4-trimethylbenzenesulfonamide;hydrochloride.

Molecular Properties

Compound NameN-[[3-[4-(aminomethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-N,3,4-trimethylbenzenesulfonamide;hydrochloride
PubChem CID120892412
Molecular FormulaC19H23ClN4O3S
Molecular Weight422.94 g/mol
Exact Mass422.12
IUPAC NameN-[[3-[4-(aminomethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-N,3,4-trimethylbenzenesulfonamide;hydrochloride
SMILESCc1ccc(S(=O)(=O)N(C)Cc2nc(-c3ccc(CN)cc3)no2)cc1C.Cl
InChIInChI=1S/C19H22N4O3S.ClH/c1-13-4-9-17(10-14(13)2)27(24,25)23(3)12-18-21-19(22-26-18)16-7-5-15(11-20)6-8-16;/h4-10H,11-12,20H2,1-3H3;1H
InChIKeyVBXDOPYRTUYMSW-UHFFFAOYSA-N
XLogP3.05
TPSA102.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.94
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[[3-[4-(aminomethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-N,3,4-trimethylbenzenesulfonamide;hydrochloride with MolForge

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Related Compounds

4-fluoro-N,3-dimethyl-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]benzenesulfonamide
CID 100696977
4-fluoro-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N,3-dimethylbenzenesulfonamide
CID 100697046
N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methoxy-N-methylbenzenesulfonamide
CID 23608395
4-chloro-N-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylbenzenesulfonamide
CID 95209114
N-methyl-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]methanesulfonamide
CID 53278268
4-chloro-N-methyl-N-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]benzenesulfonamide
CID 1301101
N,3,5-trimethyl-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,2-oxazole-4-sulfonamide
CID 94872741
3,4-dimethyl-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]benzenesulfonamide
CID 110322874
N-[4-[methyl-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]sulfamoyl]phenyl]acetamide
CID 6485283
N-[5-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl-methylsulfamoyl]-2-methylsulfanylphenyl]acetamide
CID 100539577
4-methyl-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-prop-2-enylbenzenesulfonamide
CID 17078760
N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N,3,4-trimethylbenzamide
CID 6463798

Frequently Asked Questions

What is the IUPAC name of N-[[3-[4-(aminomethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-N,3,4-trimethylbenzenesulfonamide;hydrochloride?
The IUPAC name of N-[[3-[4-(aminomethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-N,3,4-trimethylbenzenesulfonamide;hydrochloride (CID 120892412) is N-[[3-[4-(aminomethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-N,3,4-trimethylbenzenesulfonamide;hydrochloride.
What is the SMILES notation for N-[[3-[4-(aminomethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-N,3,4-trimethylbenzenesulfonamide;hydrochloride?
The canonical SMILES for N-[[3-[4-(aminomethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-N,3,4-trimethylbenzenesulfonamide;hydrochloride is Cc1ccc(S(=O)(=O)N(C)Cc2nc(-c3ccc(CN)cc3)no2)cc1C.Cl.
What is the InChIKey of N-[[3-[4-(aminomethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-N,3,4-trimethylbenzenesulfonamide;hydrochloride?
The InChIKey is VBXDOPYRTUYMSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O3S.ClH/c1-13-4-9-17(10-14(13)2)27(24,25)23(3)12-18-21-19(22-26-18)16-7-5-15(11-20)6-8-16;/h4-10H,11-12,20H2,1-3H3;1H.
What are the key properties of N-[[3-[4-(aminomethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-N,3,4-trimethylbenzenesulfonamide;hydrochloride?
N-[[3-[4-(aminomethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-N,3,4-trimethylbenzenesulfonamide;hydrochloride has a molecular weight of 422.94 g/mol, XLogP of 3.05, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[4-(aminomethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-N,3,4-trimethylbenzenesulfonamide;hydrochloride is sourced from PubChem (CID 120892412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).