N-[2-[2-[4-[3-(dimethylamino)propyl]piperazin-1-yl]-2-oxoethoxy]ethyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide

C23H40N4O5S — CID 68868627

IUPACN-[2-[2-[4-[3-(dimethylamino)propyl]piperazin-1-yl]-2-oxoethoxy]ethyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide
SMILESCOc1cc(C)c(S(=O)(=O)N(C)CCOCC(=O)N2CCN(CCCN(C)C)CC2)c(C)c1
InChIInChI=1S/C23H40N4O5S/c1-19-16-21(31-6)17-20(2)23(19)33(29,30)25(5)14-15-32-18-22(28)27-12-10-26(11-13-27)9-7-8-24(3)4/h16-17H,7-15,18H2,1-6H3
InChIKeyTWBMIEJOXARXQC-UHFFFAOYSA-N
MW484.66 g/mol
LogP1.05
Rot. Bonds12

About N-[2-[2-[4-[3-(dimethylamino)propyl]piperazin-1-yl]-2-oxoethoxy]ethyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide

N-[2-[2-[4-[3-(dimethylamino)propyl]piperazin-1-yl]-2-oxoethoxy]ethyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide (PubChem CID 68868627) has the molecular formula C23H40N4O5S and a molecular weight of 484.66 g/mol. Its IUPAC name is N-[2-[2-[4-[3-(dimethylamino)propyl]piperazin-1-yl]-2-oxoethoxy]ethyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-[2-[4-[3-(dimethylamino)propyl]piperazin-1-yl]-2-oxoethoxy]ethyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide
PubChem CID68868627
Molecular FormulaC23H40N4O5S
Molecular Weight484.66 g/mol
Exact Mass484.27
IUPAC NameN-[2-[2-[4-[3-(dimethylamino)propyl]piperazin-1-yl]-2-oxoethoxy]ethyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide
SMILESCOc1cc(C)c(S(=O)(=O)N(C)CCOCC(=O)N2CCN(CCCN(C)C)CC2)c(C)c1
InChIInChI=1S/C23H40N4O5S/c1-19-16-21(31-6)17-20(2)23(19)33(29,30)25(5)14-15-32-18-22(28)27-12-10-26(11-13-27)9-7-8-24(3)4/h16-17H,7-15,18H2,1-6H3
InChIKeyTWBMIEJOXARXQC-UHFFFAOYSA-N
XLogP1.05
TPSA82.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.66
LogP ≤ 51.05
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-[3-(dimethylamino)propyl]piperazin-1-yl]-2-oxoethoxy]ethyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide?
The IUPAC name of N-[2-[2-[4-[3-(dimethylamino)propyl]piperazin-1-yl]-2-oxoethoxy]ethyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide (CID 68868627) is N-[2-[2-[4-[3-(dimethylamino)propyl]piperazin-1-yl]-2-oxoethoxy]ethyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide.
What is the SMILES notation for N-[2-[2-[4-[3-(dimethylamino)propyl]piperazin-1-yl]-2-oxoethoxy]ethyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide?
The canonical SMILES for N-[2-[2-[4-[3-(dimethylamino)propyl]piperazin-1-yl]-2-oxoethoxy]ethyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide is COc1cc(C)c(S(=O)(=O)N(C)CCOCC(=O)N2CCN(CCCN(C)C)CC2)c(C)c1.
What is the InChIKey of N-[2-[2-[4-[3-(dimethylamino)propyl]piperazin-1-yl]-2-oxoethoxy]ethyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide?
The InChIKey is TWBMIEJOXARXQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40N4O5S/c1-19-16-21(31-6)17-20(2)23(19)33(29,30)25(5)14-15-32-18-22(28)27-12-10-26(11-13-27)9-7-8-24(3)4/h16-17H,7-15,18H2,1-6H3.
What are the key properties of N-[2-[2-[4-[3-(dimethylamino)propyl]piperazin-1-yl]-2-oxoethoxy]ethyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide?
N-[2-[2-[4-[3-(dimethylamino)propyl]piperazin-1-yl]-2-oxoethoxy]ethyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide has a molecular weight of 484.66 g/mol, XLogP of 1.05, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[4-[3-(dimethylamino)propyl]piperazin-1-yl]-2-oxoethoxy]ethyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide is sourced from PubChem (CID 68868627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).