N-tert-butyl-4-methyl-2-[4-[(4-methylpiperidin-4-yl)oxymethyl]phenyl]benzenesulfonamide;hydrochloride

C24H35ClN2O3S — CID 178113338

IUPACN-tert-butyl-4-methyl-2-[4-[(4-methylpiperidin-4-yl)oxymethyl]phenyl]benzenesulfonamide;hydrochloride
SMILESCc1ccc(S(=O)(=O)NC(C)(C)C)c(-c2ccc(COC3(C)CCNCC3)cc2)c1.Cl
InChIInChI=1S/C24H34N2O3S.ClH/c1-18-6-11-22(30(27,28)26-23(2,3)4)21(16-18)20-9-7-19(8-10-20)17-29-24(5)12-14-25-15-13-24;/h6-11,16,25-26H,12-15,17H2,1-5H3;1H
InChIKeyJUKOURZGFHWRFT-UHFFFAOYSA-N
MW467.08 g/mol
LogP4.82
Rot. Bonds6

About N-tert-butyl-4-methyl-2-[4-[(4-methylpiperidin-4-yl)oxymethyl]phenyl]benzenesulfonamide;hydrochloride

N-tert-butyl-4-methyl-2-[4-[(4-methylpiperidin-4-yl)oxymethyl]phenyl]benzenesulfonamide;hydrochloride (PubChem CID 178113338) has the molecular formula C24H35ClN2O3S and a molecular weight of 467.08 g/mol. Its IUPAC name is N-tert-butyl-4-methyl-2-[4-[(4-methylpiperidin-4-yl)oxymethyl]phenyl]benzenesulfonamide;hydrochloride.

Molecular Properties

Compound NameN-tert-butyl-4-methyl-2-[4-[(4-methylpiperidin-4-yl)oxymethyl]phenyl]benzenesulfonamide;hydrochloride
PubChem CID178113338
Molecular FormulaC24H35ClN2O3S
Molecular Weight467.08 g/mol
Exact Mass466.21
IUPAC NameN-tert-butyl-4-methyl-2-[4-[(4-methylpiperidin-4-yl)oxymethyl]phenyl]benzenesulfonamide;hydrochloride
SMILESCc1ccc(S(=O)(=O)NC(C)(C)C)c(-c2ccc(COC3(C)CCNCC3)cc2)c1.Cl
InChIInChI=1S/C24H34N2O3S.ClH/c1-18-6-11-22(30(27,28)26-23(2,3)4)21(16-18)20-9-7-19(8-10-20)17-29-24(5)12-14-25-15-13-24;/h6-11,16,25-26H,12-15,17H2,1-5H3;1H
InChIKeyJUKOURZGFHWRFT-UHFFFAOYSA-N
XLogP4.82
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.08
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-4-methyl-2-[4-[(4-methylpiperidin-4-yl)oxymethyl]phenyl]benzenesulfonamide;hydrochloride?
The IUPAC name of N-tert-butyl-4-methyl-2-[4-[(4-methylpiperidin-4-yl)oxymethyl]phenyl]benzenesulfonamide;hydrochloride (CID 178113338) is N-tert-butyl-4-methyl-2-[4-[(4-methylpiperidin-4-yl)oxymethyl]phenyl]benzenesulfonamide;hydrochloride.
What is the SMILES notation for N-tert-butyl-4-methyl-2-[4-[(4-methylpiperidin-4-yl)oxymethyl]phenyl]benzenesulfonamide;hydrochloride?
The canonical SMILES for N-tert-butyl-4-methyl-2-[4-[(4-methylpiperidin-4-yl)oxymethyl]phenyl]benzenesulfonamide;hydrochloride is Cc1ccc(S(=O)(=O)NC(C)(C)C)c(-c2ccc(COC3(C)CCNCC3)cc2)c1.Cl.
What is the InChIKey of N-tert-butyl-4-methyl-2-[4-[(4-methylpiperidin-4-yl)oxymethyl]phenyl]benzenesulfonamide;hydrochloride?
The InChIKey is JUKOURZGFHWRFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N2O3S.ClH/c1-18-6-11-22(30(27,28)26-23(2,3)4)21(16-18)20-9-7-19(8-10-20)17-29-24(5)12-14-25-15-13-24;/h6-11,16,25-26H,12-15,17H2,1-5H3;1H.
What are the key properties of N-tert-butyl-4-methyl-2-[4-[(4-methylpiperidin-4-yl)oxymethyl]phenyl]benzenesulfonamide;hydrochloride?
N-tert-butyl-4-methyl-2-[4-[(4-methylpiperidin-4-yl)oxymethyl]phenyl]benzenesulfonamide;hydrochloride has a molecular weight of 467.08 g/mol, XLogP of 4.82, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-4-methyl-2-[4-[(4-methylpiperidin-4-yl)oxymethyl]phenyl]benzenesulfonamide;hydrochloride is sourced from PubChem (CID 178113338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).