N-[3-[1,3-bis(dimethylamino)propan-2-yloxy]quinoxalin-2-yl]-2-chlorobenzenesulfonamide

C21H26ClN5O3S — CID 67402134

IUPACN-[3-[1,3-bis(dimethylamino)propan-2-yloxy]quinoxalin-2-yl]-2-chlorobenzenesulfonamide
SMILESCN(C)CC(CN(C)C)Oc1nc2ccccc2nc1NS(=O)(=O)c1ccccc1Cl
InChIInChI=1S/C21H26ClN5O3S/c1-26(2)13-15(14-27(3)4)30-21-20(23-17-10-6-7-11-18(17)24-21)25-31(28,29)19-12-8-5-9-16(19)22/h5-12,15H,13-14H2,1-4H3,(H,23,25)
InChIKeyPFDKVGMUTZBFFK-UHFFFAOYSA-N
MW463.99 g/mol
LogP2.95
Rot. Bonds9

About N-[3-[1,3-bis(dimethylamino)propan-2-yloxy]quinoxalin-2-yl]-2-chlorobenzenesulfonamide

N-[3-[1,3-bis(dimethylamino)propan-2-yloxy]quinoxalin-2-yl]-2-chlorobenzenesulfonamide (PubChem CID 67402134) has the molecular formula C21H26ClN5O3S and a molecular weight of 463.99 g/mol. Its IUPAC name is N-[3-[1,3-bis(dimethylamino)propan-2-yloxy]quinoxalin-2-yl]-2-chlorobenzenesulfonamide.

Molecular Properties

Compound NameN-[3-[1,3-bis(dimethylamino)propan-2-yloxy]quinoxalin-2-yl]-2-chlorobenzenesulfonamide
PubChem CID67402134
Molecular FormulaC21H26ClN5O3S
Molecular Weight463.99 g/mol
Exact Mass463.14
IUPAC NameN-[3-[1,3-bis(dimethylamino)propan-2-yloxy]quinoxalin-2-yl]-2-chlorobenzenesulfonamide
SMILESCN(C)CC(CN(C)C)Oc1nc2ccccc2nc1NS(=O)(=O)c1ccccc1Cl
InChIInChI=1S/C21H26ClN5O3S/c1-26(2)13-15(14-27(3)4)30-21-20(23-17-10-6-7-11-18(17)24-21)25-31(28,29)19-12-8-5-9-16(19)22/h5-12,15H,13-14H2,1-4H3,(H,23,25)
InChIKeyPFDKVGMUTZBFFK-UHFFFAOYSA-N
XLogP2.95
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.99
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-[1,3-bis(dimethylamino)propan-2-yloxy]quinoxalin-2-yl]-2-chlorobenzenesulfonamide?
The IUPAC name of N-[3-[1,3-bis(dimethylamino)propan-2-yloxy]quinoxalin-2-yl]-2-chlorobenzenesulfonamide (CID 67402134) is N-[3-[1,3-bis(dimethylamino)propan-2-yloxy]quinoxalin-2-yl]-2-chlorobenzenesulfonamide.
What is the SMILES notation for N-[3-[1,3-bis(dimethylamino)propan-2-yloxy]quinoxalin-2-yl]-2-chlorobenzenesulfonamide?
The canonical SMILES for N-[3-[1,3-bis(dimethylamino)propan-2-yloxy]quinoxalin-2-yl]-2-chlorobenzenesulfonamide is CN(C)CC(CN(C)C)Oc1nc2ccccc2nc1NS(=O)(=O)c1ccccc1Cl.
What is the InChIKey of N-[3-[1,3-bis(dimethylamino)propan-2-yloxy]quinoxalin-2-yl]-2-chlorobenzenesulfonamide?
The InChIKey is PFDKVGMUTZBFFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN5O3S/c1-26(2)13-15(14-27(3)4)30-21-20(23-17-10-6-7-11-18(17)24-21)25-31(28,29)19-12-8-5-9-16(19)22/h5-12,15H,13-14H2,1-4H3,(H,23,25).
What are the key properties of N-[3-[1,3-bis(dimethylamino)propan-2-yloxy]quinoxalin-2-yl]-2-chlorobenzenesulfonamide?
N-[3-[1,3-bis(dimethylamino)propan-2-yloxy]quinoxalin-2-yl]-2-chlorobenzenesulfonamide has a molecular weight of 463.99 g/mol, XLogP of 2.95, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1,3-bis(dimethylamino)propan-2-yloxy]quinoxalin-2-yl]-2-chlorobenzenesulfonamide is sourced from PubChem (CID 67402134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).