N-[2-(diethylamino)ethyl]-4-[[5-(1-oxo-2,3-dihydroisoindol-5-yl)imidazo[1,2-a]pyridin-8-yl]amino]benzenesulfonamide

C27H30N6O3S — CID 24988163

IUPACN-[2-(diethylamino)ethyl]-4-[[5-(1-oxo-2,3-dihydroisoindol-5-yl)imidazo[1,2-a]pyridin-8-yl]amino]benzenesulfonamide
SMILESCCN(CC)CCNS(=O)(=O)c1ccc(Nc2ccc(-c3ccc4c(c3)CNC4=O)n3ccnc23)cc1
InChIInChI=1S/C27H30N6O3S/c1-3-32(4-2)15-14-30-37(35,36)22-8-6-21(7-9-22)31-24-11-12-25(33-16-13-28-26(24)33)19-5-10-23-20(17-19)18-29-27(23)34/h5-13,16-17,30-31H,3-4,14-15,18H2,1-2H3,(H,29,34)
InChIKeySUDRAKLPRQUJIG-UHFFFAOYSA-N
MW518.64 g/mol
LogP3.61
Rot. Bonds10

About N-[2-(diethylamino)ethyl]-4-[[5-(1-oxo-2,3-dihydroisoindol-5-yl)imidazo[1,2-a]pyridin-8-yl]amino]benzenesulfonamide

N-[2-(diethylamino)ethyl]-4-[[5-(1-oxo-2,3-dihydroisoindol-5-yl)imidazo[1,2-a]pyridin-8-yl]amino]benzenesulfonamide (PubChem CID 24988163) has the molecular formula C27H30N6O3S and a molecular weight of 518.64 g/mol. Its IUPAC name is N-[2-(diethylamino)ethyl]-4-[[5-(1-oxo-2,3-dihydroisoindol-5-yl)imidazo[1,2-a]pyridin-8-yl]amino]benzenesulfonamide.

Molecular Properties

Compound NameN-[2-(diethylamino)ethyl]-4-[[5-(1-oxo-2,3-dihydroisoindol-5-yl)imidazo[1,2-a]pyridin-8-yl]amino]benzenesulfonamide
PubChem CID24988163
Molecular FormulaC27H30N6O3S
Molecular Weight518.64 g/mol
Exact Mass518.21
IUPAC NameN-[2-(diethylamino)ethyl]-4-[[5-(1-oxo-2,3-dihydroisoindol-5-yl)imidazo[1,2-a]pyridin-8-yl]amino]benzenesulfonamide
SMILESCCN(CC)CCNS(=O)(=O)c1ccc(Nc2ccc(-c3ccc4c(c3)CNC4=O)n3ccnc23)cc1
InChIInChI=1S/C27H30N6O3S/c1-3-32(4-2)15-14-30-37(35,36)22-8-6-21(7-9-22)31-24-11-12-25(33-16-13-28-26(24)33)19-5-10-23-20(17-19)18-29-27(23)34/h5-13,16-17,30-31H,3-4,14-15,18H2,1-2H3,(H,29,34)
InChIKeySUDRAKLPRQUJIG-UHFFFAOYSA-N
XLogP3.61
TPSA107.84 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.64
LogP ≤ 53.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-(diethylamino)ethyl]-4-[[5-(1-oxo-2,3-dihydroisoindol-5-yl)imidazo[1,2-a]pyridin-8-yl]amino]benzenesulfonamide?
The IUPAC name of N-[2-(diethylamino)ethyl]-4-[[5-(1-oxo-2,3-dihydroisoindol-5-yl)imidazo[1,2-a]pyridin-8-yl]amino]benzenesulfonamide (CID 24988163) is N-[2-(diethylamino)ethyl]-4-[[5-(1-oxo-2,3-dihydroisoindol-5-yl)imidazo[1,2-a]pyridin-8-yl]amino]benzenesulfonamide.
What is the SMILES notation for N-[2-(diethylamino)ethyl]-4-[[5-(1-oxo-2,3-dihydroisoindol-5-yl)imidazo[1,2-a]pyridin-8-yl]amino]benzenesulfonamide?
The canonical SMILES for N-[2-(diethylamino)ethyl]-4-[[5-(1-oxo-2,3-dihydroisoindol-5-yl)imidazo[1,2-a]pyridin-8-yl]amino]benzenesulfonamide is CCN(CC)CCNS(=O)(=O)c1ccc(Nc2ccc(-c3ccc4c(c3)CNC4=O)n3ccnc23)cc1.
What is the InChIKey of N-[2-(diethylamino)ethyl]-4-[[5-(1-oxo-2,3-dihydroisoindol-5-yl)imidazo[1,2-a]pyridin-8-yl]amino]benzenesulfonamide?
The InChIKey is SUDRAKLPRQUJIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N6O3S/c1-3-32(4-2)15-14-30-37(35,36)22-8-6-21(7-9-22)31-24-11-12-25(33-16-13-28-26(24)33)19-5-10-23-20(17-19)18-29-27(23)34/h5-13,16-17,30-31H,3-4,14-15,18H2,1-2H3,(H,29,34).
What are the key properties of N-[2-(diethylamino)ethyl]-4-[[5-(1-oxo-2,3-dihydroisoindol-5-yl)imidazo[1,2-a]pyridin-8-yl]amino]benzenesulfonamide?
N-[2-(diethylamino)ethyl]-4-[[5-(1-oxo-2,3-dihydroisoindol-5-yl)imidazo[1,2-a]pyridin-8-yl]amino]benzenesulfonamide has a molecular weight of 518.64 g/mol, XLogP of 3.61, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(diethylamino)ethyl]-4-[[5-(1-oxo-2,3-dihydroisoindol-5-yl)imidazo[1,2-a]pyridin-8-yl]amino]benzenesulfonamide is sourced from PubChem (CID 24988163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).