3,4-dichloro-N-[(1R,2R)-2-(1-naphthalen-1-ylethylamino)cyclohexyl]benzenesulfonamide;hydrochloride

C24H27Cl3N2O2S — CID 11849516

IUPAC3,4-dichloro-N-[(1R,2R)-2-(1-naphthalen-1-ylethylamino)cyclohexyl]benzenesulfonamide;hydrochloride
SMILESCC(N[C@@H]1CCCC[C@H]1NS(=O)(=O)c1ccc(Cl)c(Cl)c1)c1cccc2ccccc12.Cl
InChIInChI=1S/C24H26Cl2N2O2S.ClH/c1-16(19-10-6-8-17-7-2-3-9-20(17)19)27-23-11-4-5-12-24(23)28-31(29,30)18-13-14-21(25)22(26)15-18;/h2-3,6-10,13-16,23-24,27-28H,4-5,11-12H2,1H3;1H/t16?,23-,24-;/m1./s1
InChIKeyDNEIVDLJQBOPNF-JWASJDCWSA-N
MW513.92 g/mol
LogP6.51
Rot. Bonds6

About 3,4-dichloro-N-[(1R,2R)-2-(1-naphthalen-1-ylethylamino)cyclohexyl]benzenesulfonamide;hydrochloride

3,4-dichloro-N-[(1R,2R)-2-(1-naphthalen-1-ylethylamino)cyclohexyl]benzenesulfonamide;hydrochloride (PubChem CID 11849516) has the molecular formula C24H27Cl3N2O2S and a molecular weight of 513.92 g/mol. Its IUPAC name is 3,4-dichloro-N-[(1R,2R)-2-(1-naphthalen-1-ylethylamino)cyclohexyl]benzenesulfonamide;hydrochloride.

Molecular Properties

Compound Name3,4-dichloro-N-[(1R,2R)-2-(1-naphthalen-1-ylethylamino)cyclohexyl]benzenesulfonamide;hydrochloride
PubChem CID11849516
Molecular FormulaC24H27Cl3N2O2S
Molecular Weight513.92 g/mol
Exact Mass512.09
IUPAC Name3,4-dichloro-N-[(1R,2R)-2-(1-naphthalen-1-ylethylamino)cyclohexyl]benzenesulfonamide;hydrochloride
SMILESCC(N[C@@H]1CCCC[C@H]1NS(=O)(=O)c1ccc(Cl)c(Cl)c1)c1cccc2ccccc12.Cl
InChIInChI=1S/C24H26Cl2N2O2S.ClH/c1-16(19-10-6-8-17-7-2-3-9-20(17)19)27-23-11-4-5-12-24(23)28-31(29,30)18-13-14-21(25)22(26)15-18;/h2-3,6-10,13-16,23-24,27-28H,4-5,11-12H2,1H3;1H/t16?,23-,24-;/m1./s1
InChIKeyDNEIVDLJQBOPNF-JWASJDCWSA-N
XLogP6.51
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.92
LogP ≤ 56.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-N-[(1R,2R)-2-(1-naphthalen-1-ylethylamino)cyclohexyl]benzenesulfonamide;hydrochloride?
The IUPAC name of 3,4-dichloro-N-[(1R,2R)-2-(1-naphthalen-1-ylethylamino)cyclohexyl]benzenesulfonamide;hydrochloride (CID 11849516) is 3,4-dichloro-N-[(1R,2R)-2-(1-naphthalen-1-ylethylamino)cyclohexyl]benzenesulfonamide;hydrochloride.
What is the SMILES notation for 3,4-dichloro-N-[(1R,2R)-2-(1-naphthalen-1-ylethylamino)cyclohexyl]benzenesulfonamide;hydrochloride?
The canonical SMILES for 3,4-dichloro-N-[(1R,2R)-2-(1-naphthalen-1-ylethylamino)cyclohexyl]benzenesulfonamide;hydrochloride is CC(N[C@@H]1CCCC[C@H]1NS(=O)(=O)c1ccc(Cl)c(Cl)c1)c1cccc2ccccc12.Cl.
What is the InChIKey of 3,4-dichloro-N-[(1R,2R)-2-(1-naphthalen-1-ylethylamino)cyclohexyl]benzenesulfonamide;hydrochloride?
The InChIKey is DNEIVDLJQBOPNF-JWASJDCWSA-N. The full InChI is InChI=1S/C24H26Cl2N2O2S.ClH/c1-16(19-10-6-8-17-7-2-3-9-20(17)19)27-23-11-4-5-12-24(23)28-31(29,30)18-13-14-21(25)22(26)15-18;/h2-3,6-10,13-16,23-24,27-28H,4-5,11-12H2,1H3;1H/t16?,23-,24-;/m1./s1.
What are the key properties of 3,4-dichloro-N-[(1R,2R)-2-(1-naphthalen-1-ylethylamino)cyclohexyl]benzenesulfonamide;hydrochloride?
3,4-dichloro-N-[(1R,2R)-2-(1-naphthalen-1-ylethylamino)cyclohexyl]benzenesulfonamide;hydrochloride has a molecular weight of 513.92 g/mol, XLogP of 6.51, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloro-N-[(1R,2R)-2-(1-naphthalen-1-ylethylamino)cyclohexyl]benzenesulfonamide;hydrochloride is sourced from PubChem (CID 11849516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).