N-[2-[(8R,11R,12R,13S)-11-hydroxy-2-methoxy-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,9-pentaen-13-yl]ethyl]-N,4-dimethylbenzenesulfonamide

C25H27NO5S — CID 11525286

IUPACN-[2-[(8R,11R,12R,13S)-11-hydroxy-2-methoxy-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,9-pentaen-13-yl]ethyl]-N,4-dimethylbenzenesulfonamide
SMILESCOc1ccc2c3c1O[C@H]1[C@H](O)C=C[C@@H](C=C2)[C@@]31CCN(C)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C25H27NO5S/c1-16-4-10-19(11-5-16)32(28,29)26(2)15-14-25-18-8-6-17-7-13-21(30-3)23(22(17)25)31-24(25)20(27)12-9-18/h4-13,18,20,24,27H,14-15H2,1-3H3/t18-,20-,24+,25+/m1/s1
InChIKeyXHHGYFPAANUJKP-ZBXIDMRXSA-N
MW453.56 g/mol
LogP3.29
Rot. Bonds6

About N-[2-[(8R,11R,12R,13S)-11-hydroxy-2-methoxy-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,9-pentaen-13-yl]ethyl]-N,4-dimethylbenzenesulfonamide

N-[2-[(8R,11R,12R,13S)-11-hydroxy-2-methoxy-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,9-pentaen-13-yl]ethyl]-N,4-dimethylbenzenesulfonamide (PubChem CID 11525286) has the molecular formula C25H27NO5S and a molecular weight of 453.56 g/mol. Its IUPAC name is N-[2-[(8R,11R,12R,13S)-11-hydroxy-2-methoxy-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,9-pentaen-13-yl]ethyl]-N,4-dimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-[(8R,11R,12R,13S)-11-hydroxy-2-methoxy-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,9-pentaen-13-yl]ethyl]-N,4-dimethylbenzenesulfonamide
PubChem CID11525286
Molecular FormulaC25H27NO5S
Molecular Weight453.56 g/mol
Exact Mass453.16
IUPAC NameN-[2-[(8R,11R,12R,13S)-11-hydroxy-2-methoxy-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,9-pentaen-13-yl]ethyl]-N,4-dimethylbenzenesulfonamide
SMILESCOc1ccc2c3c1O[C@H]1[C@H](O)C=C[C@@H](C=C2)[C@@]31CCN(C)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C25H27NO5S/c1-16-4-10-19(11-5-16)32(28,29)26(2)15-14-25-18-8-6-17-7-13-21(30-3)23(22(17)25)31-24(25)20(27)12-9-18/h4-13,18,20,24,27H,14-15H2,1-3H3/t18-,20-,24+,25+/m1/s1
InChIKeyXHHGYFPAANUJKP-ZBXIDMRXSA-N
XLogP3.29
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.56
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[2-[(8R,11R,12R,13S)-11-hydroxy-2-methoxy-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,9-pentaen-13-yl]ethyl]-N,4-dimethylbenzenesulfonamide with MolForge

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Related Compounds

3,4-dimethoxy-N-[2-[methyl-(4-methylphenyl)sulfonylamino]ethyl]benzamide
CID 110602545
N-[2-(4-methoxyphenyl)ethyl]-N,4-dimethylbenzenesulfonamide
CID 110288005
N,4-dimethyl-N-[2-[2-[methyl-(4-methylphenyl)sulfonylamino]ethyl-(4-methylphenyl)sulfonylamino]ethyl]benzenesulfonamide
CID 11767132
N-(3-hydroxypropyl)-N,4-dimethylbenzenesulfonamide
CID 11287998
N-(2-aminoethyl)-N,4-dimethylbenzenesulfonamide
CID 10376490
N-(2,5-dimethoxyphenyl)-2-[methyl-(4-methylphenyl)sulfonylamino]acetamide
CID 1208722
1-methoxy-4-methyl-2-(4-methylphenyl)sulfonylbenzene
CID 145226676
3-methoxy-N-[2-[methyl-(4-methylphenyl)sulfonylamino]ethyl]benzamide
CID 110602541
4-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]butanoic acid
CID 39424256
N-(3-hydroxybutyl)-3,4-dimethoxy-N-methylbenzenesulfonamide
CID 115741211
3,4-dimethoxy-N-methyl-N-(4-methylphenyl)sulfonylbenzamide
CID 174695598
3,4-dimethoxy-N,N-bis(4-methylphenyl)benzenesulfonamide
CID 4626268

Frequently Asked Questions

What is the IUPAC name of N-[2-[(8R,11R,12R,13S)-11-hydroxy-2-methoxy-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,9-pentaen-13-yl]ethyl]-N,4-dimethylbenzenesulfonamide?
The IUPAC name of N-[2-[(8R,11R,12R,13S)-11-hydroxy-2-methoxy-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,9-pentaen-13-yl]ethyl]-N,4-dimethylbenzenesulfonamide (CID 11525286) is N-[2-[(8R,11R,12R,13S)-11-hydroxy-2-methoxy-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,9-pentaen-13-yl]ethyl]-N,4-dimethylbenzenesulfonamide.
What is the SMILES notation for N-[2-[(8R,11R,12R,13S)-11-hydroxy-2-methoxy-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,9-pentaen-13-yl]ethyl]-N,4-dimethylbenzenesulfonamide?
The canonical SMILES for N-[2-[(8R,11R,12R,13S)-11-hydroxy-2-methoxy-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,9-pentaen-13-yl]ethyl]-N,4-dimethylbenzenesulfonamide is COc1ccc2c3c1O[C@H]1[C@H](O)C=C[C@@H](C=C2)[C@@]31CCN(C)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of N-[2-[(8R,11R,12R,13S)-11-hydroxy-2-methoxy-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,9-pentaen-13-yl]ethyl]-N,4-dimethylbenzenesulfonamide?
The InChIKey is XHHGYFPAANUJKP-ZBXIDMRXSA-N. The full InChI is InChI=1S/C25H27NO5S/c1-16-4-10-19(11-5-16)32(28,29)26(2)15-14-25-18-8-6-17-7-13-21(30-3)23(22(17)25)31-24(25)20(27)12-9-18/h4-13,18,20,24,27H,14-15H2,1-3H3/t18-,20-,24+,25+/m1/s1.
What are the key properties of N-[2-[(8R,11R,12R,13S)-11-hydroxy-2-methoxy-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,9-pentaen-13-yl]ethyl]-N,4-dimethylbenzenesulfonamide?
N-[2-[(8R,11R,12R,13S)-11-hydroxy-2-methoxy-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,9-pentaen-13-yl]ethyl]-N,4-dimethylbenzenesulfonamide has a molecular weight of 453.56 g/mol, XLogP of 3.29, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(8R,11R,12R,13S)-11-hydroxy-2-methoxy-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,9-pentaen-13-yl]ethyl]-N,4-dimethylbenzenesulfonamide is sourced from PubChem (CID 11525286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).