2-[2-(aminomethyl)-4-(2-methylpropyl)phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide

C22H27N3O3S — CID 10573784

IUPAC2-[2-(aminomethyl)-4-(2-methylpropyl)phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide
SMILESCc1noc(NS(=O)(=O)c2ccccc2-c2ccc(CC(C)C)cc2CN)c1C
InChIInChI=1S/C22H27N3O3S/c1-14(2)11-17-9-10-19(18(12-17)13-23)20-7-5-6-8-21(20)29(26,27)25-22-15(3)16(4)24-28-22/h5-10,12,14,25H,11,13,23H2,1-4H3
InChIKeyHNAMCNKGKKJOKY-UHFFFAOYSA-N
MW413.54 g/mol
LogP4.42
Rot. Bonds7

About 2-[2-(aminomethyl)-4-(2-methylpropyl)phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide

2-[2-(aminomethyl)-4-(2-methylpropyl)phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide (PubChem CID 10573784) has the molecular formula C22H27N3O3S and a molecular weight of 413.54 g/mol. Its IUPAC name is 2-[2-(aminomethyl)-4-(2-methylpropyl)phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide.

Molecular Properties

Compound Name2-[2-(aminomethyl)-4-(2-methylpropyl)phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide
PubChem CID10573784
Molecular FormulaC22H27N3O3S
Molecular Weight413.54 g/mol
Exact Mass413.18
IUPAC Name2-[2-(aminomethyl)-4-(2-methylpropyl)phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide
SMILESCc1noc(NS(=O)(=O)c2ccccc2-c2ccc(CC(C)C)cc2CN)c1C
InChIInChI=1S/C22H27N3O3S/c1-14(2)11-17-9-10-19(18(12-17)13-23)20-7-5-6-8-21(20)29(26,27)25-22-15(3)16(4)24-28-22/h5-10,12,14,25H,11,13,23H2,1-4H3
InChIKeyHNAMCNKGKKJOKY-UHFFFAOYSA-N
XLogP4.42
TPSA98.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.54
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(aminomethyl)-4-(2-methylpropyl)phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide?
The IUPAC name of 2-[2-(aminomethyl)-4-(2-methylpropyl)phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide (CID 10573784) is 2-[2-(aminomethyl)-4-(2-methylpropyl)phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide.
What is the SMILES notation for 2-[2-(aminomethyl)-4-(2-methylpropyl)phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide?
The canonical SMILES for 2-[2-(aminomethyl)-4-(2-methylpropyl)phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide is Cc1noc(NS(=O)(=O)c2ccccc2-c2ccc(CC(C)C)cc2CN)c1C.
What is the InChIKey of 2-[2-(aminomethyl)-4-(2-methylpropyl)phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide?
The InChIKey is HNAMCNKGKKJOKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O3S/c1-14(2)11-17-9-10-19(18(12-17)13-23)20-7-5-6-8-21(20)29(26,27)25-22-15(3)16(4)24-28-22/h5-10,12,14,25H,11,13,23H2,1-4H3.
What are the key properties of 2-[2-(aminomethyl)-4-(2-methylpropyl)phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide?
2-[2-(aminomethyl)-4-(2-methylpropyl)phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide has a molecular weight of 413.54 g/mol, XLogP of 4.42, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(aminomethyl)-4-(2-methylpropyl)phenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide is sourced from PubChem (CID 10573784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).