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

C25H43N3O5S — CID 11214151

IUPACN-[2-[2-[4-[1-(dimethylamino)-2-methylpropan-2-yl]piperidin-1-yl]-2-oxoethoxy]ethyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide
SMILESCOc1cc(C)c(S(=O)(=O)N(C)CCOCC(=O)N2CCC(C(C)(C)CN(C)C)CC2)c(C)c1
InChIInChI=1S/C25H43N3O5S/c1-19-15-22(32-8)16-20(2)24(19)34(30,31)27(7)13-14-33-17-23(29)28-11-9-21(10-12-28)25(3,4)18-26(5)6/h15-16,21H,9-14,17-18H2,1-8H3
InChIKeyKSTVWFLNARVRQT-UHFFFAOYSA-N
MW497.70 g/mol
LogP2.78
Rot. Bonds11

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

N-[2-[2-[4-[1-(dimethylamino)-2-methylpropan-2-yl]piperidin-1-yl]-2-oxoethoxy]ethyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide (PubChem CID 11214151) has the molecular formula C25H43N3O5S and a molecular weight of 497.70 g/mol. Its IUPAC name is N-[2-[2-[4-[1-(dimethylamino)-2-methylpropan-2-yl]piperidin-1-yl]-2-oxoethoxy]ethyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-[2-[4-[1-(dimethylamino)-2-methylpropan-2-yl]piperidin-1-yl]-2-oxoethoxy]ethyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide
PubChem CID11214151
Molecular FormulaC25H43N3O5S
Molecular Weight497.70 g/mol
Exact Mass497.29
IUPAC NameN-[2-[2-[4-[1-(dimethylamino)-2-methylpropan-2-yl]piperidin-1-yl]-2-oxoethoxy]ethyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide
SMILESCOc1cc(C)c(S(=O)(=O)N(C)CCOCC(=O)N2CCC(C(C)(C)CN(C)C)CC2)c(C)c1
InChIInChI=1S/C25H43N3O5S/c1-19-15-22(32-8)16-20(2)24(19)34(30,31)27(7)13-14-33-17-23(29)28-11-9-21(10-12-28)25(3,4)18-26(5)6/h15-16,21H,9-14,17-18H2,1-8H3
InChIKeyKSTVWFLNARVRQT-UHFFFAOYSA-N
XLogP2.78
TPSA79.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.70
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[1-(dimethylamino)-2-methylpropan-2-yl]piperidin-1-yl]-2-oxoethoxy]ethyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide?
The IUPAC name of N-[2-[2-[4-[1-(dimethylamino)-2-methylpropan-2-yl]piperidin-1-yl]-2-oxoethoxy]ethyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide (CID 11214151) is N-[2-[2-[4-[1-(dimethylamino)-2-methylpropan-2-yl]piperidin-1-yl]-2-oxoethoxy]ethyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide.
What is the SMILES notation for N-[2-[2-[4-[1-(dimethylamino)-2-methylpropan-2-yl]piperidin-1-yl]-2-oxoethoxy]ethyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide?
The canonical SMILES for N-[2-[2-[4-[1-(dimethylamino)-2-methylpropan-2-yl]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(C)(C)CN(C)C)CC2)c(C)c1.
What is the InChIKey of N-[2-[2-[4-[1-(dimethylamino)-2-methylpropan-2-yl]piperidin-1-yl]-2-oxoethoxy]ethyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide?
The InChIKey is KSTVWFLNARVRQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H43N3O5S/c1-19-15-22(32-8)16-20(2)24(19)34(30,31)27(7)13-14-33-17-23(29)28-11-9-21(10-12-28)25(3,4)18-26(5)6/h15-16,21H,9-14,17-18H2,1-8H3.
What are the key properties of N-[2-[2-[4-[1-(dimethylamino)-2-methylpropan-2-yl]piperidin-1-yl]-2-oxoethoxy]ethyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide?
N-[2-[2-[4-[1-(dimethylamino)-2-methylpropan-2-yl]piperidin-1-yl]-2-oxoethoxy]ethyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide has a molecular weight of 497.70 g/mol, XLogP of 2.78, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[4-[1-(dimethylamino)-2-methylpropan-2-yl]piperidin-1-yl]-2-oxoethoxy]ethyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide is sourced from PubChem (CID 11214151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).