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

C22H38N4O5S — CID 11476944

IUPACN-[2-[2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-2-oxoethoxy]ethyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide
SMILESCOc1cc(C)c(S(=O)(=O)N(C)CCOCC(=O)N2CCN(CCN(C)C)CC2)c(C)c1
InChIInChI=1S/C22H38N4O5S/c1-18-15-20(30-6)16-19(2)22(18)32(28,29)24(5)13-14-31-17-21(27)26-11-9-25(10-12-26)8-7-23(3)4/h15-16H,7-14,17H2,1-6H3
InChIKeyHOXXRKQMVOCXQH-UHFFFAOYSA-N
MW470.64 g/mol
LogP0.65
Rot. Bonds11

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

N-[2-[2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-2-oxoethoxy]ethyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide (PubChem CID 11476944) has the molecular formula C22H38N4O5S and a molecular weight of 470.64 g/mol. Its IUPAC name is N-[2-[2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-2-oxoethoxy]ethyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-[2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-2-oxoethoxy]ethyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide
PubChem CID11476944
Molecular FormulaC22H38N4O5S
Molecular Weight470.64 g/mol
Exact Mass470.26
IUPAC NameN-[2-[2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-2-oxoethoxy]ethyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide
SMILESCOc1cc(C)c(S(=O)(=O)N(C)CCOCC(=O)N2CCN(CCN(C)C)CC2)c(C)c1
InChIInChI=1S/C22H38N4O5S/c1-18-15-20(30-6)16-19(2)22(18)32(28,29)24(5)13-14-31-17-21(27)26-11-9-25(10-12-26)8-7-23(3)4/h15-16H,7-14,17H2,1-6H3
InChIKeyHOXXRKQMVOCXQH-UHFFFAOYSA-N
XLogP0.65
TPSA82.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.64
LogP ≤ 50.65
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-(dimethylamino)ethyl]piperazin-1-yl]-2-oxoethoxy]ethyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide?
The IUPAC name of N-[2-[2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-2-oxoethoxy]ethyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide (CID 11476944) is N-[2-[2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-2-oxoethoxy]ethyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide.
What is the SMILES notation for N-[2-[2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-2-oxoethoxy]ethyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide?
The canonical SMILES for N-[2-[2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-2-oxoethoxy]ethyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide is COc1cc(C)c(S(=O)(=O)N(C)CCOCC(=O)N2CCN(CCN(C)C)CC2)c(C)c1.
What is the InChIKey of N-[2-[2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-2-oxoethoxy]ethyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide?
The InChIKey is HOXXRKQMVOCXQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38N4O5S/c1-18-15-20(30-6)16-19(2)22(18)32(28,29)24(5)13-14-31-17-21(27)26-11-9-25(10-12-26)8-7-23(3)4/h15-16H,7-14,17H2,1-6H3.
What are the key properties of N-[2-[2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-2-oxoethoxy]ethyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide?
N-[2-[2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-2-oxoethoxy]ethyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide has a molecular weight of 470.64 g/mol, XLogP of 0.65, 11 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-(dimethylamino)ethyl]piperazin-1-yl]-2-oxoethoxy]ethyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide is sourced from PubChem (CID 11476944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).