N-[2-[2-[4-[2-(dimethylamino)-1-hydroxyethyl]piperidin-1-yl]-2-oxoethoxy]ethyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide

C23H39N3O6S — CID 11454567

IUPACN-[2-[2-[4-[2-(dimethylamino)-1-hydroxyethyl]piperidin-1-yl]-2-oxoethoxy]ethyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide
SMILESCOc1cc(C)c(S(=O)(=O)N(C)CCOCC(=O)N2CCC(C(O)CN(C)C)CC2)c(C)c1
InChIInChI=1S/C23H39N3O6S/c1-17-13-20(31-6)14-18(2)23(17)33(29,30)25(5)11-12-32-16-22(28)26-9-7-19(8-10-26)21(27)15-24(3)4/h13-14,19,21,27H,7-12,15-16H2,1-6H3
InChIKeyNXSSFURWGIWRME-UHFFFAOYSA-N
MW485.65 g/mol
LogP1.11
Rot. Bonds11

About N-[2-[2-[4-[2-(dimethylamino)-1-hydroxyethyl]piperidin-1-yl]-2-oxoethoxy]ethyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide

N-[2-[2-[4-[2-(dimethylamino)-1-hydroxyethyl]piperidin-1-yl]-2-oxoethoxy]ethyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide (PubChem CID 11454567) has the molecular formula C23H39N3O6S and a molecular weight of 485.65 g/mol. Its IUPAC name is N-[2-[2-[4-[2-(dimethylamino)-1-hydroxyethyl]piperidin-1-yl]-2-oxoethoxy]ethyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-[2-[4-[2-(dimethylamino)-1-hydroxyethyl]piperidin-1-yl]-2-oxoethoxy]ethyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide
PubChem CID11454567
Molecular FormulaC23H39N3O6S
Molecular Weight485.65 g/mol
Exact Mass485.26
IUPAC NameN-[2-[2-[4-[2-(dimethylamino)-1-hydroxyethyl]piperidin-1-yl]-2-oxoethoxy]ethyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide
SMILESCOc1cc(C)c(S(=O)(=O)N(C)CCOCC(=O)N2CCC(C(O)CN(C)C)CC2)c(C)c1
InChIInChI=1S/C23H39N3O6S/c1-17-13-20(31-6)14-18(2)23(17)33(29,30)25(5)11-12-32-16-22(28)26-9-7-19(8-10-26)21(27)15-24(3)4/h13-14,19,21,27H,7-12,15-16H2,1-6H3
InChIKeyNXSSFURWGIWRME-UHFFFAOYSA-N
XLogP1.11
TPSA99.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.65
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[4-[2-(dimethylamino)-1-hydroxyethyl]piperidin-1-yl]-2-oxoethoxy]ethyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide?
The IUPAC name of N-[2-[2-[4-[2-(dimethylamino)-1-hydroxyethyl]piperidin-1-yl]-2-oxoethoxy]ethyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide (CID 11454567) is N-[2-[2-[4-[2-(dimethylamino)-1-hydroxyethyl]piperidin-1-yl]-2-oxoethoxy]ethyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide.
What is the SMILES notation for N-[2-[2-[4-[2-(dimethylamino)-1-hydroxyethyl]piperidin-1-yl]-2-oxoethoxy]ethyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide?
The canonical SMILES for N-[2-[2-[4-[2-(dimethylamino)-1-hydroxyethyl]piperidin-1-yl]-2-oxoethoxy]ethyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide is COc1cc(C)c(S(=O)(=O)N(C)CCOCC(=O)N2CCC(C(O)CN(C)C)CC2)c(C)c1.
What is the InChIKey of N-[2-[2-[4-[2-(dimethylamino)-1-hydroxyethyl]piperidin-1-yl]-2-oxoethoxy]ethyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide?
The InChIKey is NXSSFURWGIWRME-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H39N3O6S/c1-17-13-20(31-6)14-18(2)23(17)33(29,30)25(5)11-12-32-16-22(28)26-9-7-19(8-10-26)21(27)15-24(3)4/h13-14,19,21,27H,7-12,15-16H2,1-6H3.
What are the key properties of N-[2-[2-[4-[2-(dimethylamino)-1-hydroxyethyl]piperidin-1-yl]-2-oxoethoxy]ethyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide?
N-[2-[2-[4-[2-(dimethylamino)-1-hydroxyethyl]piperidin-1-yl]-2-oxoethoxy]ethyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide has a molecular weight of 485.65 g/mol, XLogP of 1.11, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[4-[2-(dimethylamino)-1-hydroxyethyl]piperidin-1-yl]-2-oxoethoxy]ethyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide is sourced from PubChem (CID 11454567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).