[2-(aminomethyl)-2-hydroxy-5-methylsulfonylcyclohexyl]-benzylcarbamic acid;hydrochloride

C16H25ClN2O5S — CID 162512065

IUPAC[2-(aminomethyl)-2-hydroxy-5-methylsulfonylcyclohexyl]-benzylcarbamic acid;hydrochloride
SMILESCS(=O)(=O)C1CCC(O)(CN)C(N(Cc2ccccc2)C(=O)O)C1.Cl
InChIInChI=1S/C16H24N2O5S.ClH/c1-24(22,23)13-7-8-16(21,11-17)14(9-13)18(15(19)20)10-12-5-3-2-4-6-12;/h2-6,13-14,21H,7-11,17H2,1H3,(H,19,20);1H
InChIKeyMCCWKQMJNLHSFV-UHFFFAOYSA-N
MW392.91 g/mol
LogP1.24
Rot. Bonds5

About [2-(aminomethyl)-2-hydroxy-5-methylsulfonylcyclohexyl]-benzylcarbamic acid;hydrochloride

[2-(aminomethyl)-2-hydroxy-5-methylsulfonylcyclohexyl]-benzylcarbamic acid;hydrochloride (PubChem CID 162512065) has the molecular formula C16H25ClN2O5S and a molecular weight of 392.91 g/mol. Its IUPAC name is [2-(aminomethyl)-2-hydroxy-5-methylsulfonylcyclohexyl]-benzylcarbamic acid;hydrochloride.

Molecular Properties

Compound Name[2-(aminomethyl)-2-hydroxy-5-methylsulfonylcyclohexyl]-benzylcarbamic acid;hydrochloride
PubChem CID162512065
Molecular FormulaC16H25ClN2O5S
Molecular Weight392.91 g/mol
Exact Mass392.12
IUPAC Name[2-(aminomethyl)-2-hydroxy-5-methylsulfonylcyclohexyl]-benzylcarbamic acid;hydrochloride
SMILESCS(=O)(=O)C1CCC(O)(CN)C(N(Cc2ccccc2)C(=O)O)C1.Cl
InChIInChI=1S/C16H24N2O5S.ClH/c1-24(22,23)13-7-8-16(21,11-17)14(9-13)18(15(19)20)10-12-5-3-2-4-6-12;/h2-6,13-14,21H,7-11,17H2,1H3,(H,19,20);1H
InChIKeyMCCWKQMJNLHSFV-UHFFFAOYSA-N
XLogP1.24
TPSA120.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.91
LogP ≤ 51.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

[(1S,2S)-2-aminocyclohexyl]-benzylcarbamic acid
CID 91447786
1-benzyl-2-methylsulfonylcyclopentan-1-ol
CID 65049982
benzyl-[(1R,3S)-3-fluorocyclopentyl]carbamic acid
CID 175352896
1-(3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)-3-phenylpropan-1-one
CID 90590801
trans-(1R,2S)-2-(dibenzylamino)-1-methylcyclobutan-1-ol
CID 137450440
1-(aminomethyl)-4-[benzyl(methyl)amino]cyclohexan-1-ol
CID 117038127
[(3R)-3-amino-1-methylcyclohexyl]-benzylcarbamic acid;hydrochloride
CID 129278977
ethyl 4-[benzyl(cyclopropyl)amino]-4-oxobutanoate
CID 60725115
1-(aminomethyl)-4-methylsulfonylcyclohexan-1-ol;hydrochloride
CID 146279083
benzyl(piperidin-4-yl)carbamic acid
CID 54298382
N-benzyl-N-cyclopropyl-3-ethylpyrrolidine-3-carboxamide
CID 63138591
N-benzyl-N-cyclopropyl-4-(methanesulfonamido)benzamide
CID 38253884

Frequently Asked Questions

What is the IUPAC name of [2-(aminomethyl)-2-hydroxy-5-methylsulfonylcyclohexyl]-benzylcarbamic acid;hydrochloride?
The IUPAC name of [2-(aminomethyl)-2-hydroxy-5-methylsulfonylcyclohexyl]-benzylcarbamic acid;hydrochloride (CID 162512065) is [2-(aminomethyl)-2-hydroxy-5-methylsulfonylcyclohexyl]-benzylcarbamic acid;hydrochloride.
What is the SMILES notation for [2-(aminomethyl)-2-hydroxy-5-methylsulfonylcyclohexyl]-benzylcarbamic acid;hydrochloride?
The canonical SMILES for [2-(aminomethyl)-2-hydroxy-5-methylsulfonylcyclohexyl]-benzylcarbamic acid;hydrochloride is CS(=O)(=O)C1CCC(O)(CN)C(N(Cc2ccccc2)C(=O)O)C1.Cl.
What is the InChIKey of [2-(aminomethyl)-2-hydroxy-5-methylsulfonylcyclohexyl]-benzylcarbamic acid;hydrochloride?
The InChIKey is MCCWKQMJNLHSFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O5S.ClH/c1-24(22,23)13-7-8-16(21,11-17)14(9-13)18(15(19)20)10-12-5-3-2-4-6-12;/h2-6,13-14,21H,7-11,17H2,1H3,(H,19,20);1H.
What are the key properties of [2-(aminomethyl)-2-hydroxy-5-methylsulfonylcyclohexyl]-benzylcarbamic acid;hydrochloride?
[2-(aminomethyl)-2-hydroxy-5-methylsulfonylcyclohexyl]-benzylcarbamic acid;hydrochloride has a molecular weight of 392.91 g/mol, XLogP of 1.24, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(aminomethyl)-2-hydroxy-5-methylsulfonylcyclohexyl]-benzylcarbamic acid;hydrochloride is sourced from PubChem (CID 162512065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).