4-[[(4-tert-butylphenyl)methylamino]methyl]benzenesulfonamide;hydrochloride

C18H25ClN2O2S — CID 90656457

IUPAC4-[[(4-tert-butylphenyl)methylamino]methyl]benzenesulfonamide;hydrochloride
SMILESCC(C)(C)c1ccc(CNCc2ccc(S(N)(=O)=O)cc2)cc1.Cl
InChIInChI=1S/C18H24N2O2S.ClH/c1-18(2,3)16-8-4-14(5-9-16)12-20-13-15-6-10-17(11-7-15)23(19,21)22;/h4-11,20H,12-13H2,1-3H3,(H2,19,21,22);1H
InChIKeyXWOQNJRFKZVYHQ-UHFFFAOYSA-N
MW368.93 g/mol
LogP3.34
Rot. Bonds5

About 4-[[(4-tert-butylphenyl)methylamino]methyl]benzenesulfonamide;hydrochloride

4-[[(4-tert-butylphenyl)methylamino]methyl]benzenesulfonamide;hydrochloride (PubChem CID 90656457) has the molecular formula C18H25ClN2O2S and a molecular weight of 368.93 g/mol. Its IUPAC name is 4-[[(4-tert-butylphenyl)methylamino]methyl]benzenesulfonamide;hydrochloride.

Molecular Properties

Compound Name4-[[(4-tert-butylphenyl)methylamino]methyl]benzenesulfonamide;hydrochloride
PubChem CID90656457
Molecular FormulaC18H25ClN2O2S
Molecular Weight368.93 g/mol
Exact Mass368.13
IUPAC Name4-[[(4-tert-butylphenyl)methylamino]methyl]benzenesulfonamide;hydrochloride
SMILESCC(C)(C)c1ccc(CNCc2ccc(S(N)(=O)=O)cc2)cc1.Cl
InChIInChI=1S/C18H24N2O2S.ClH/c1-18(2,3)16-8-4-14(5-9-16)12-20-13-15-6-10-17(11-7-15)23(19,21)22;/h4-11,20H,12-13H2,1-3H3,(H2,19,21,22);1H
InChIKeyXWOQNJRFKZVYHQ-UHFFFAOYSA-N
XLogP3.34
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.93
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[[(4-tert-butylphenyl)methylamino]methyl]benzenesulfonamide;hydrochloride?
The IUPAC name of 4-[[(4-tert-butylphenyl)methylamino]methyl]benzenesulfonamide;hydrochloride (CID 90656457) is 4-[[(4-tert-butylphenyl)methylamino]methyl]benzenesulfonamide;hydrochloride.
What is the SMILES notation for 4-[[(4-tert-butylphenyl)methylamino]methyl]benzenesulfonamide;hydrochloride?
The canonical SMILES for 4-[[(4-tert-butylphenyl)methylamino]methyl]benzenesulfonamide;hydrochloride is CC(C)(C)c1ccc(CNCc2ccc(S(N)(=O)=O)cc2)cc1.Cl.
What is the InChIKey of 4-[[(4-tert-butylphenyl)methylamino]methyl]benzenesulfonamide;hydrochloride?
The InChIKey is XWOQNJRFKZVYHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O2S.ClH/c1-18(2,3)16-8-4-14(5-9-16)12-20-13-15-6-10-17(11-7-15)23(19,21)22;/h4-11,20H,12-13H2,1-3H3,(H2,19,21,22);1H.
What are the key properties of 4-[[(4-tert-butylphenyl)methylamino]methyl]benzenesulfonamide;hydrochloride?
4-[[(4-tert-butylphenyl)methylamino]methyl]benzenesulfonamide;hydrochloride has a molecular weight of 368.93 g/mol, XLogP of 3.34, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4-tert-butylphenyl)methylamino]methyl]benzenesulfonamide;hydrochloride is sourced from PubChem (CID 90656457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).