N-[2-(diethylamino)ethyl]-4-[[5-(1-hydroxy-2H-isoindol-5-yl)imidazo[1,2-a]pyridin-8-yl]methyl]benzenesulfonamide

C28H31N5O3S — CID 123459917

IUPACN-[2-(diethylamino)ethyl]-4-[[5-(1-hydroxy-2H-isoindol-5-yl)imidazo[1,2-a]pyridin-8-yl]methyl]benzenesulfonamide
SMILESCCN(CC)CCNS(=O)(=O)c1ccc(Cc2ccc(-c3ccc4c(O)[nH]cc4c3)n3ccnc23)cc1
InChIInChI=1S/C28H31N5O3S/c1-3-32(4-2)15-14-31-37(35,36)24-9-5-20(6-10-24)17-22-8-12-26(33-16-13-29-27(22)33)21-7-11-25-23(18-21)19-30-28(25)34/h5-13,16,18-19,30-31,34H,3-4,14-15,17H2,1-2H3
InChIKeyZWMLEIXYFMNKQK-UHFFFAOYSA-N
MW517.66 g/mol
LogP4.40
Rot. Bonds10

About N-[2-(diethylamino)ethyl]-4-[[5-(1-hydroxy-2H-isoindol-5-yl)imidazo[1,2-a]pyridin-8-yl]methyl]benzenesulfonamide

N-[2-(diethylamino)ethyl]-4-[[5-(1-hydroxy-2H-isoindol-5-yl)imidazo[1,2-a]pyridin-8-yl]methyl]benzenesulfonamide (PubChem CID 123459917) has the molecular formula C28H31N5O3S and a molecular weight of 517.66 g/mol. Its IUPAC name is N-[2-(diethylamino)ethyl]-4-[[5-(1-hydroxy-2H-isoindol-5-yl)imidazo[1,2-a]pyridin-8-yl]methyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[2-(diethylamino)ethyl]-4-[[5-(1-hydroxy-2H-isoindol-5-yl)imidazo[1,2-a]pyridin-8-yl]methyl]benzenesulfonamide
PubChem CID123459917
Molecular FormulaC28H31N5O3S
Molecular Weight517.66 g/mol
Exact Mass517.21
IUPAC NameN-[2-(diethylamino)ethyl]-4-[[5-(1-hydroxy-2H-isoindol-5-yl)imidazo[1,2-a]pyridin-8-yl]methyl]benzenesulfonamide
SMILESCCN(CC)CCNS(=O)(=O)c1ccc(Cc2ccc(-c3ccc4c(O)[nH]cc4c3)n3ccnc23)cc1
InChIInChI=1S/C28H31N5O3S/c1-3-32(4-2)15-14-31-37(35,36)24-9-5-20(6-10-24)17-22-8-12-26(33-16-13-29-27(22)33)21-7-11-25-23(18-21)19-30-28(25)34/h5-13,16,18-19,30-31,34H,3-4,14-15,17H2,1-2H3
InChIKeyZWMLEIXYFMNKQK-UHFFFAOYSA-N
XLogP4.40
TPSA102.73 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.66
LogP ≤ 54.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-(diethylamino)ethyl]-4-[[5-(1-hydroxy-2H-isoindol-5-yl)imidazo[1,2-a]pyridin-8-yl]methyl]benzenesulfonamide?
The IUPAC name of N-[2-(diethylamino)ethyl]-4-[[5-(1-hydroxy-2H-isoindol-5-yl)imidazo[1,2-a]pyridin-8-yl]methyl]benzenesulfonamide (CID 123459917) is N-[2-(diethylamino)ethyl]-4-[[5-(1-hydroxy-2H-isoindol-5-yl)imidazo[1,2-a]pyridin-8-yl]methyl]benzenesulfonamide.
What is the SMILES notation for N-[2-(diethylamino)ethyl]-4-[[5-(1-hydroxy-2H-isoindol-5-yl)imidazo[1,2-a]pyridin-8-yl]methyl]benzenesulfonamide?
The canonical SMILES for N-[2-(diethylamino)ethyl]-4-[[5-(1-hydroxy-2H-isoindol-5-yl)imidazo[1,2-a]pyridin-8-yl]methyl]benzenesulfonamide is CCN(CC)CCNS(=O)(=O)c1ccc(Cc2ccc(-c3ccc4c(O)[nH]cc4c3)n3ccnc23)cc1.
What is the InChIKey of N-[2-(diethylamino)ethyl]-4-[[5-(1-hydroxy-2H-isoindol-5-yl)imidazo[1,2-a]pyridin-8-yl]methyl]benzenesulfonamide?
The InChIKey is ZWMLEIXYFMNKQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O3S/c1-3-32(4-2)15-14-31-37(35,36)24-9-5-20(6-10-24)17-22-8-12-26(33-16-13-29-27(22)33)21-7-11-25-23(18-21)19-30-28(25)34/h5-13,16,18-19,30-31,34H,3-4,14-15,17H2,1-2H3.
What are the key properties of N-[2-(diethylamino)ethyl]-4-[[5-(1-hydroxy-2H-isoindol-5-yl)imidazo[1,2-a]pyridin-8-yl]methyl]benzenesulfonamide?
N-[2-(diethylamino)ethyl]-4-[[5-(1-hydroxy-2H-isoindol-5-yl)imidazo[1,2-a]pyridin-8-yl]methyl]benzenesulfonamide has a molecular weight of 517.66 g/mol, XLogP of 4.40, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(diethylamino)ethyl]-4-[[5-(1-hydroxy-2H-isoindol-5-yl)imidazo[1,2-a]pyridin-8-yl]methyl]benzenesulfonamide is sourced from PubChem (CID 123459917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).