1-hydroxy-4-methyl-N-[4-(3-methylphenoxy)butyl]naphthalene-2-sulfonamide;1-hydroxy-2-[(4-methylphenoxy)sulfinylamino]naphthalene;2-methylnaphthalen-1-ol

C50H50N2O8S2 — CID 91535319

IUPAC1-hydroxy-4-methyl-N-[4-(3-methylphenoxy)butyl]naphthalene-2-sulfonamide;1-hydroxy-2-[(4-methylphenoxy)sulfinylamino]naphthalene;2-methylnaphthalen-1-ol
SMILESCc1ccc(OS(=O)Nc2ccc3ccccc3c2O)cc1.Cc1ccc2ccccc2c1O.Cc1cccc(OCCCCNS(=O)(=O)c2cc(C)c3ccccc3c2O)c1
InChIInChI=1S/C22H25NO4S.C17H15NO3S.C11H10O/c1-16-8-7-9-18(14-16)27-13-6-5-12-23-28(25,26)21-15-17(2)19-10-3-4-11-20(19)22(21)24;1-12-6-9-14(10-7-12)21-22(20)18-16-11-8-13-4-2-3-5-15(13)17(16)19;1-8-6-7-9-4-2-3-5-10(9)11(8)12/h3-4,7-11,14-15,23-24H,5-6,12-13H2,1-2H3;2-11,18-19H,1H3;2-7,12H,1H3
InChIKeyLTUTWNHRDALDIK-UHFFFAOYSA-N
MW871.09 g/mol
LogP11.08
Rot. Bonds12

About 1-hydroxy-4-methyl-N-[4-(3-methylphenoxy)butyl]naphthalene-2-sulfonamide;1-hydroxy-2-[(4-methylphenoxy)sulfinylamino]naphthalene;2-methylnaphthalen-1-ol

1-hydroxy-4-methyl-N-[4-(3-methylphenoxy)butyl]naphthalene-2-sulfonamide;1-hydroxy-2-[(4-methylphenoxy)sulfinylamino]naphthalene;2-methylnaphthalen-1-ol (PubChem CID 91535319) has the molecular formula C50H50N2O8S2 and a molecular weight of 871.09 g/mol. Its IUPAC name is 1-hydroxy-4-methyl-N-[4-(3-methylphenoxy)butyl]naphthalene-2-sulfonamide;1-hydroxy-2-[(4-methylphenoxy)sulfinylamino]naphthalene;2-methylnaphthalen-1-ol.

Molecular Properties

Compound Name1-hydroxy-4-methyl-N-[4-(3-methylphenoxy)butyl]naphthalene-2-sulfonamide;1-hydroxy-2-[(4-methylphenoxy)sulfinylamino]naphthalene;2-methylnaphthalen-1-ol
PubChem CID91535319
Molecular FormulaC50H50N2O8S2
Molecular Weight871.09 g/mol
Exact Mass870.30
IUPAC Name1-hydroxy-4-methyl-N-[4-(3-methylphenoxy)butyl]naphthalene-2-sulfonamide;1-hydroxy-2-[(4-methylphenoxy)sulfinylamino]naphthalene;2-methylnaphthalen-1-ol
SMILESCc1ccc(OS(=O)Nc2ccc3ccccc3c2O)cc1.Cc1ccc2ccccc2c1O.Cc1cccc(OCCCCNS(=O)(=O)c2cc(C)c3ccccc3c2O)c1
InChIInChI=1S/C22H25NO4S.C17H15NO3S.C11H10O/c1-16-8-7-9-18(14-16)27-13-6-5-12-23-28(25,26)21-15-17(2)19-10-3-4-11-20(19)22(21)24;1-12-6-9-14(10-7-12)21-22(20)18-16-11-8-13-4-2-3-5-15(13)17(16)19;1-8-6-7-9-4-2-3-5-10(9)11(8)12/h3-4,7-11,14-15,23-24H,5-6,12-13H2,1-2H3;2-11,18-19H,1H3;2-7,12H,1H3
InChIKeyLTUTWNHRDALDIK-UHFFFAOYSA-N
XLogP11.08
TPSA154.42 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500871.09
LogP ≤ 511.08
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

2-chloro-N-[3-(3-methylphenoxy)propyl]benzenesulfonamide
CID 46644070
4-methyl-N-(2-naphthalen-2-yloxyethyl)benzenesulfonamide
CID 26543228
2-methoxy-5-methyl-N-[2-(3-methylphenoxy)ethyl]benzenesulfonamide
CID 8800419
4-methylbenzenesulfonic acid;3-naphthalen-2-yloxypropan-1-ol
CID 71444206
3-hydroxy-N-[2-(3-methylphenoxy)ethyl]benzenesulfonamide
CID 81265088
3-[(2,4-dimethylphenyl)sulfonylamino]-N-[4-(4-methylphenoxy)butyl]propanamide
CID 55869727
methyl 4-chloro-3-[3-(3-methylphenoxy)propylsulfamoyl]benzoate
CID 35317371
2-methoxy-5-methyl-N-[4-(3-methylphenoxy)butyl]aniline
CID 82096578
1-methyl-3-[4-(3-methylphenoxy)butoxy]benzene
CID 2237989
2,3-dimethyl-N-[4-(3-methylphenoxy)butyl]aniline
CID 82095907
N-(2-hydroxy-2-naphthalen-1-ylethyl)-2,5-dimethylbenzenesulfonamide
CID 90497358
methyl 3-[3-(3-methylphenoxy)propylsulfamoyl]benzoate
CID 31769281

Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-4-methyl-N-[4-(3-methylphenoxy)butyl]naphthalene-2-sulfonamide;1-hydroxy-2-[(4-methylphenoxy)sulfinylamino]naphthalene;2-methylnaphthalen-1-ol?
The IUPAC name of 1-hydroxy-4-methyl-N-[4-(3-methylphenoxy)butyl]naphthalene-2-sulfonamide;1-hydroxy-2-[(4-methylphenoxy)sulfinylamino]naphthalene;2-methylnaphthalen-1-ol (CID 91535319) is 1-hydroxy-4-methyl-N-[4-(3-methylphenoxy)butyl]naphthalene-2-sulfonamide;1-hydroxy-2-[(4-methylphenoxy)sulfinylamino]naphthalene;2-methylnaphthalen-1-ol.
What is the SMILES notation for 1-hydroxy-4-methyl-N-[4-(3-methylphenoxy)butyl]naphthalene-2-sulfonamide;1-hydroxy-2-[(4-methylphenoxy)sulfinylamino]naphthalene;2-methylnaphthalen-1-ol?
The canonical SMILES for 1-hydroxy-4-methyl-N-[4-(3-methylphenoxy)butyl]naphthalene-2-sulfonamide;1-hydroxy-2-[(4-methylphenoxy)sulfinylamino]naphthalene;2-methylnaphthalen-1-ol is Cc1ccc(OS(=O)Nc2ccc3ccccc3c2O)cc1.Cc1ccc2ccccc2c1O.Cc1cccc(OCCCCNS(=O)(=O)c2cc(C)c3ccccc3c2O)c1.
What is the InChIKey of 1-hydroxy-4-methyl-N-[4-(3-methylphenoxy)butyl]naphthalene-2-sulfonamide;1-hydroxy-2-[(4-methylphenoxy)sulfinylamino]naphthalene;2-methylnaphthalen-1-ol?
The InChIKey is LTUTWNHRDALDIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO4S.C17H15NO3S.C11H10O/c1-16-8-7-9-18(14-16)27-13-6-5-12-23-28(25,26)21-15-17(2)19-10-3-4-11-20(19)22(21)24;1-12-6-9-14(10-7-12)21-22(20)18-16-11-8-13-4-2-3-5-15(13)17(16)19;1-8-6-7-9-4-2-3-5-10(9)11(8)12/h3-4,7-11,14-15,23-24H,5-6,12-13H2,1-2H3;2-11,18-19H,1H3;2-7,12H,1H3.
What are the key properties of 1-hydroxy-4-methyl-N-[4-(3-methylphenoxy)butyl]naphthalene-2-sulfonamide;1-hydroxy-2-[(4-methylphenoxy)sulfinylamino]naphthalene;2-methylnaphthalen-1-ol?
1-hydroxy-4-methyl-N-[4-(3-methylphenoxy)butyl]naphthalene-2-sulfonamide;1-hydroxy-2-[(4-methylphenoxy)sulfinylamino]naphthalene;2-methylnaphthalen-1-ol has a molecular weight of 871.09 g/mol, XLogP of 11.08, 12 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-4-methyl-N-[4-(3-methylphenoxy)butyl]naphthalene-2-sulfonamide;1-hydroxy-2-[(4-methylphenoxy)sulfinylamino]naphthalene;2-methylnaphthalen-1-ol is sourced from PubChem (CID 91535319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).