4-benzylsulfonyl-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexan-1-ol;hydrochloride

C23H32ClNO4S — CID 156703355

IUPAC4-benzylsulfonyl-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexan-1-ol;hydrochloride
SMILESCOc1cccc(C2(O)CCC(S(=O)(=O)Cc3ccccc3)CC2CN(C)C)c1.Cl
InChIInChI=1S/C23H31NO4S.ClH/c1-24(2)16-20-15-22(29(26,27)17-18-8-5-4-6-9-18)12-13-23(20,25)19-10-7-11-21(14-19)28-3;/h4-11,14,20,22,25H,12-13,15-17H2,1-3H3;1H
InChIKeyXIIQGWOUGAQLDQ-UHFFFAOYSA-N
MW454.03 g/mol
LogP3.65
Rot. Bonds7

About 4-benzylsulfonyl-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexan-1-ol;hydrochloride

4-benzylsulfonyl-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexan-1-ol;hydrochloride (PubChem CID 156703355) has the molecular formula C23H32ClNO4S and a molecular weight of 454.03 g/mol. Its IUPAC name is 4-benzylsulfonyl-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexan-1-ol;hydrochloride.

Molecular Properties

Compound Name4-benzylsulfonyl-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexan-1-ol;hydrochloride
PubChem CID156703355
Molecular FormulaC23H32ClNO4S
Molecular Weight454.03 g/mol
Exact Mass453.17
IUPAC Name4-benzylsulfonyl-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexan-1-ol;hydrochloride
SMILESCOc1cccc(C2(O)CCC(S(=O)(=O)Cc3ccccc3)CC2CN(C)C)c1.Cl
InChIInChI=1S/C23H31NO4S.ClH/c1-24(2)16-20-15-22(29(26,27)17-18-8-5-4-6-9-18)12-13-23(20,25)19-10-7-11-21(14-19)28-3;/h4-11,14,20,22,25H,12-13,15-17H2,1-3H3;1H
InChIKeyXIIQGWOUGAQLDQ-UHFFFAOYSA-N
XLogP3.65
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.03
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-benzyl-N-[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)cyclohexyl]thiophene-2-sulfonamide
CID 156703375
cis-(1S,2S)-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexan-1-ol;hydrochloride
CID 10017651
2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)-4-[(4-methylphenyl)methyl]cyclohexan-1-ol;hydrochloride
CID 18980478
[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)cyclohexyl] cyclopentanecarboxylate
CID 69135557
[3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)cyclohexyl] 2-hydroxybenzoate
CID 69135770
1-(3-chlorophenyl)-2-[(dimethylamino)methyl]-4-[(3-methoxyphenyl)methyl]cyclohexan-1-ol
CID 23105696
(4E)-4-benzylidene-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexan-1-ol;hydrochloride
CID 18980455
(3R,4S)-3-[(dimethylamino)methyl]-4-(3-methoxyphenyl)-1-oxothian-4-ol;hydrochloride
CID 3088837
bis(cis-(1S,2S)-2-[[bis(trideuteriomethyl)amino]methyl]-1-(3-methoxyphenyl)cyclohexan-1-ol);hydrochloride
CID 160528339
trans-(3R,4S)-3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)cyclohexan-1-one
CID 54519657
(3S,4R)-3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)piperidine-1-carboxylic acid
CID 175115772
(1S,2S,5S)-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)-5-methylcyclohexan-1-ol;hydrochloride
CID 70216938

Frequently Asked Questions

What is the IUPAC name of 4-benzylsulfonyl-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexan-1-ol;hydrochloride?
The IUPAC name of 4-benzylsulfonyl-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexan-1-ol;hydrochloride (CID 156703355) is 4-benzylsulfonyl-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexan-1-ol;hydrochloride.
What is the SMILES notation for 4-benzylsulfonyl-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexan-1-ol;hydrochloride?
The canonical SMILES for 4-benzylsulfonyl-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexan-1-ol;hydrochloride is COc1cccc(C2(O)CCC(S(=O)(=O)Cc3ccccc3)CC2CN(C)C)c1.Cl.
What is the InChIKey of 4-benzylsulfonyl-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexan-1-ol;hydrochloride?
The InChIKey is XIIQGWOUGAQLDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31NO4S.ClH/c1-24(2)16-20-15-22(29(26,27)17-18-8-5-4-6-9-18)12-13-23(20,25)19-10-7-11-21(14-19)28-3;/h4-11,14,20,22,25H,12-13,15-17H2,1-3H3;1H.
What are the key properties of 4-benzylsulfonyl-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexan-1-ol;hydrochloride?
4-benzylsulfonyl-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexan-1-ol;hydrochloride has a molecular weight of 454.03 g/mol, XLogP of 3.65, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzylsulfonyl-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexan-1-ol;hydrochloride is sourced from PubChem (CID 156703355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).