N-[2-[2-[4-[2-(diethylamino)ethyl]piperazin-1-yl]-2-oxoethoxy]ethyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide

C24H42N4O5S — CID 68868975

IUPACN-[2-[2-[4-[2-(diethylamino)ethyl]piperazin-1-yl]-2-oxoethoxy]ethyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide
SMILESCCN(CC)CCN1CCN(C(=O)COCCN(C)S(=O)(=O)c2c(C)cc(OC)cc2C)CC1
InChIInChI=1S/C24H42N4O5S/c1-7-26(8-2)9-10-27-11-13-28(14-12-27)23(29)19-33-16-15-25(5)34(30,31)24-20(3)17-22(32-6)18-21(24)4/h17-18H,7-16,19H2,1-6H3
InChIKeyJHVWXNYMTQGBKP-UHFFFAOYSA-N
MW498.69 g/mol
LogP1.44
Rot. Bonds13

About N-[2-[2-[4-[2-(diethylamino)ethyl]piperazin-1-yl]-2-oxoethoxy]ethyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide

N-[2-[2-[4-[2-(diethylamino)ethyl]piperazin-1-yl]-2-oxoethoxy]ethyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide (PubChem CID 68868975) has the molecular formula C24H42N4O5S and a molecular weight of 498.69 g/mol. Its IUPAC name is N-[2-[2-[4-[2-(diethylamino)ethyl]piperazin-1-yl]-2-oxoethoxy]ethyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-[2-[4-[2-(diethylamino)ethyl]piperazin-1-yl]-2-oxoethoxy]ethyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide
PubChem CID68868975
Molecular FormulaC24H42N4O5S
Molecular Weight498.69 g/mol
Exact Mass498.29
IUPAC NameN-[2-[2-[4-[2-(diethylamino)ethyl]piperazin-1-yl]-2-oxoethoxy]ethyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide
SMILESCCN(CC)CCN1CCN(C(=O)COCCN(C)S(=O)(=O)c2c(C)cc(OC)cc2C)CC1
InChIInChI=1S/C24H42N4O5S/c1-7-26(8-2)9-10-27-11-13-28(14-12-27)23(29)19-33-16-15-25(5)34(30,31)24-20(3)17-22(32-6)18-21(24)4/h17-18H,7-16,19H2,1-6H3
InChIKeyJHVWXNYMTQGBKP-UHFFFAOYSA-N
XLogP1.44
TPSA82.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.69
LogP ≤ 51.44
H-Bond Donors ≤ 50
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-(diethylamino)ethyl]piperazin-1-yl]-2-oxoethoxy]ethyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide?
The IUPAC name of N-[2-[2-[4-[2-(diethylamino)ethyl]piperazin-1-yl]-2-oxoethoxy]ethyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide (CID 68868975) is N-[2-[2-[4-[2-(diethylamino)ethyl]piperazin-1-yl]-2-oxoethoxy]ethyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide.
What is the SMILES notation for N-[2-[2-[4-[2-(diethylamino)ethyl]piperazin-1-yl]-2-oxoethoxy]ethyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide?
The canonical SMILES for N-[2-[2-[4-[2-(diethylamino)ethyl]piperazin-1-yl]-2-oxoethoxy]ethyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide is CCN(CC)CCN1CCN(C(=O)COCCN(C)S(=O)(=O)c2c(C)cc(OC)cc2C)CC1.
What is the InChIKey of N-[2-[2-[4-[2-(diethylamino)ethyl]piperazin-1-yl]-2-oxoethoxy]ethyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide?
The InChIKey is JHVWXNYMTQGBKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H42N4O5S/c1-7-26(8-2)9-10-27-11-13-28(14-12-27)23(29)19-33-16-15-25(5)34(30,31)24-20(3)17-22(32-6)18-21(24)4/h17-18H,7-16,19H2,1-6H3.
What are the key properties of N-[2-[2-[4-[2-(diethylamino)ethyl]piperazin-1-yl]-2-oxoethoxy]ethyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide?
N-[2-[2-[4-[2-(diethylamino)ethyl]piperazin-1-yl]-2-oxoethoxy]ethyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide has a molecular weight of 498.69 g/mol, XLogP of 1.44, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[4-[2-(diethylamino)ethyl]piperazin-1-yl]-2-oxoethoxy]ethyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide is sourced from PubChem (CID 68868975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).