N-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-N-[2-(3-methylsulfonylphenyl)ethyl]acetamide;hydrochloride

C24H32Cl2N2O3S — CID 71184598

IUPACN-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-N-[2-(3-methylsulfonylphenyl)ethyl]acetamide;hydrochloride
SMILESCC(=O)N(CCc1cccc(S(C)(=O)=O)c1)C1CCC(CN)(c2cccc(Cl)c2)CC1.Cl
InChIInChI=1S/C24H31ClN2O3S.ClH/c1-18(28)27(14-11-19-5-3-8-23(15-19)31(2,29)30)22-9-12-24(17-26,13-10-22)20-6-4-7-21(25)16-20;/h3-8,15-16,22H,9-14,17,26H2,1-2H3;1H
InChIKeyUDJJFJJZLDTAPN-UHFFFAOYSA-N
MW499.50 g/mol
LogP4.40
Rot. Bonds7

About N-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-N-[2-(3-methylsulfonylphenyl)ethyl]acetamide;hydrochloride

N-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-N-[2-(3-methylsulfonylphenyl)ethyl]acetamide;hydrochloride (PubChem CID 71184598) has the molecular formula C24H32Cl2N2O3S and a molecular weight of 499.50 g/mol. Its IUPAC name is N-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-N-[2-(3-methylsulfonylphenyl)ethyl]acetamide;hydrochloride.

Molecular Properties

Compound NameN-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-N-[2-(3-methylsulfonylphenyl)ethyl]acetamide;hydrochloride
PubChem CID71184598
Molecular FormulaC24H32Cl2N2O3S
Molecular Weight499.50 g/mol
Exact Mass498.15
IUPAC NameN-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-N-[2-(3-methylsulfonylphenyl)ethyl]acetamide;hydrochloride
SMILESCC(=O)N(CCc1cccc(S(C)(=O)=O)c1)C1CCC(CN)(c2cccc(Cl)c2)CC1.Cl
InChIInChI=1S/C24H31ClN2O3S.ClH/c1-18(28)27(14-11-19-5-3-8-23(15-19)31(2,29)30)22-9-12-24(17-26,13-10-22)20-6-4-7-21(25)16-20;/h3-8,15-16,22H,9-14,17,26H2,1-2H3;1H
InChIKeyUDJJFJJZLDTAPN-UHFFFAOYSA-N
XLogP4.40
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.50
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-N-[2-(3-methylsulfonylphenyl)ethyl]acetamide;hydrochloride?
The IUPAC name of N-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-N-[2-(3-methylsulfonylphenyl)ethyl]acetamide;hydrochloride (CID 71184598) is N-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-N-[2-(3-methylsulfonylphenyl)ethyl]acetamide;hydrochloride.
What is the SMILES notation for N-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-N-[2-(3-methylsulfonylphenyl)ethyl]acetamide;hydrochloride?
The canonical SMILES for N-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-N-[2-(3-methylsulfonylphenyl)ethyl]acetamide;hydrochloride is CC(=O)N(CCc1cccc(S(C)(=O)=O)c1)C1CCC(CN)(c2cccc(Cl)c2)CC1.Cl.
What is the InChIKey of N-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-N-[2-(3-methylsulfonylphenyl)ethyl]acetamide;hydrochloride?
The InChIKey is UDJJFJJZLDTAPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31ClN2O3S.ClH/c1-18(28)27(14-11-19-5-3-8-23(15-19)31(2,29)30)22-9-12-24(17-26,13-10-22)20-6-4-7-21(25)16-20;/h3-8,15-16,22H,9-14,17,26H2,1-2H3;1H.
What are the key properties of N-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-N-[2-(3-methylsulfonylphenyl)ethyl]acetamide;hydrochloride?
N-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-N-[2-(3-methylsulfonylphenyl)ethyl]acetamide;hydrochloride has a molecular weight of 499.50 g/mol, XLogP of 4.40, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-N-[2-(3-methylsulfonylphenyl)ethyl]acetamide;hydrochloride is sourced from PubChem (CID 71184598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).