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

C25H31ClN2O3S — CID 45263432

IUPAC4-methoxy-N-[(1R,2R)-2-(1-naphthalen-1-ylethylamino)cyclohexyl]benzenesulfonamide;hydrochloride
SMILESCOc1ccc(S(=O)(=O)N[C@@H]2CCCC[C@H]2NC(C)c2cccc3ccccc23)cc1.Cl
InChIInChI=1S/C25H30N2O3S.ClH/c1-18(22-11-7-9-19-8-3-4-10-23(19)22)26-24-12-5-6-13-25(24)27-31(28,29)21-16-14-20(30-2)15-17-21;/h3-4,7-11,14-18,24-27H,5-6,12-13H2,1-2H3;1H/t18?,24-,25-;/m1./s1
InChIKeyHPBHKWTXIIAJGF-TVWFESHXSA-N
MW475.05 g/mol
LogP5.21
Rot. Bonds7

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

4-methoxy-N-[(1R,2R)-2-(1-naphthalen-1-ylethylamino)cyclohexyl]benzenesulfonamide;hydrochloride (PubChem CID 45263432) has the molecular formula C25H31ClN2O3S and a molecular weight of 475.05 g/mol. Its IUPAC name is 4-methoxy-N-[(1R,2R)-2-(1-naphthalen-1-ylethylamino)cyclohexyl]benzenesulfonamide;hydrochloride.

Molecular Properties

Compound Name4-methoxy-N-[(1R,2R)-2-(1-naphthalen-1-ylethylamino)cyclohexyl]benzenesulfonamide;hydrochloride
PubChem CID45263432
Molecular FormulaC25H31ClN2O3S
Molecular Weight475.05 g/mol
Exact Mass474.17
IUPAC Name4-methoxy-N-[(1R,2R)-2-(1-naphthalen-1-ylethylamino)cyclohexyl]benzenesulfonamide;hydrochloride
SMILESCOc1ccc(S(=O)(=O)N[C@@H]2CCCC[C@H]2NC(C)c2cccc3ccccc23)cc1.Cl
InChIInChI=1S/C25H30N2O3S.ClH/c1-18(22-11-7-9-19-8-3-4-10-23(19)22)26-24-12-5-6-13-25(24)27-31(28,29)21-16-14-20(30-2)15-17-21;/h3-4,7-11,14-18,24-27H,5-6,12-13H2,1-2H3;1H/t18?,24-,25-;/m1./s1
InChIKeyHPBHKWTXIIAJGF-TVWFESHXSA-N
XLogP5.21
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.05
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-[(1R,2R)-2-(1-naphthalen-1-ylethylamino)cyclohexyl]benzenesulfonamide;hydrochloride?
The IUPAC name of 4-methoxy-N-[(1R,2R)-2-(1-naphthalen-1-ylethylamino)cyclohexyl]benzenesulfonamide;hydrochloride (CID 45263432) is 4-methoxy-N-[(1R,2R)-2-(1-naphthalen-1-ylethylamino)cyclohexyl]benzenesulfonamide;hydrochloride.
What is the SMILES notation for 4-methoxy-N-[(1R,2R)-2-(1-naphthalen-1-ylethylamino)cyclohexyl]benzenesulfonamide;hydrochloride?
The canonical SMILES for 4-methoxy-N-[(1R,2R)-2-(1-naphthalen-1-ylethylamino)cyclohexyl]benzenesulfonamide;hydrochloride is COc1ccc(S(=O)(=O)N[C@@H]2CCCC[C@H]2NC(C)c2cccc3ccccc23)cc1.Cl.
What is the InChIKey of 4-methoxy-N-[(1R,2R)-2-(1-naphthalen-1-ylethylamino)cyclohexyl]benzenesulfonamide;hydrochloride?
The InChIKey is HPBHKWTXIIAJGF-TVWFESHXSA-N. The full InChI is InChI=1S/C25H30N2O3S.ClH/c1-18(22-11-7-9-19-8-3-4-10-23(19)22)26-24-12-5-6-13-25(24)27-31(28,29)21-16-14-20(30-2)15-17-21;/h3-4,7-11,14-18,24-27H,5-6,12-13H2,1-2H3;1H/t18?,24-,25-;/m1./s1.
What are the key properties of 4-methoxy-N-[(1R,2R)-2-(1-naphthalen-1-ylethylamino)cyclohexyl]benzenesulfonamide;hydrochloride?
4-methoxy-N-[(1R,2R)-2-(1-naphthalen-1-ylethylamino)cyclohexyl]benzenesulfonamide;hydrochloride has a molecular weight of 475.05 g/mol, XLogP of 5.21, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-[(1R,2R)-2-(1-naphthalen-1-ylethylamino)cyclohexyl]benzenesulfonamide;hydrochloride is sourced from PubChem (CID 45263432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).