N-[1-[2-[5-chloro-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]piperidin-4-yl]-1-phenylmethanesulfonamide

C27H29ClN4O4S — CID 154702314

IUPACN-[1-[2-[5-chloro-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]piperidin-4-yl]-1-phenylmethanesulfonamide
SMILESCOc1cc(CO)c(-c2cn3ccc(N4CCC(NS(=O)(=O)Cc5ccccc5)CC4)cc3n2)cc1Cl
InChIInChI=1S/C27H29ClN4O4S/c1-36-26-13-20(17-33)23(15-24(26)28)25-16-32-12-9-22(14-27(32)29-25)31-10-7-21(8-11-31)30-37(34,35)18-19-5-3-2-4-6-19/h2-6,9,12-16,21,30,33H,7-8,10-11,17-18H2,1H3
InChIKeyPQCRVYNDWCMHSO-UHFFFAOYSA-N
MW541.07 g/mol
LogP4.24
Rot. Bonds8

About N-[1-[2-[5-chloro-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]piperidin-4-yl]-1-phenylmethanesulfonamide

N-[1-[2-[5-chloro-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]piperidin-4-yl]-1-phenylmethanesulfonamide (PubChem CID 154702314) has the molecular formula C27H29ClN4O4S and a molecular weight of 541.07 g/mol. Its IUPAC name is N-[1-[2-[5-chloro-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]piperidin-4-yl]-1-phenylmethanesulfonamide.

Molecular Properties

Compound NameN-[1-[2-[5-chloro-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]piperidin-4-yl]-1-phenylmethanesulfonamide
PubChem CID154702314
Molecular FormulaC27H29ClN4O4S
Molecular Weight541.07 g/mol
Exact Mass540.16
IUPAC NameN-[1-[2-[5-chloro-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]piperidin-4-yl]-1-phenylmethanesulfonamide
SMILESCOc1cc(CO)c(-c2cn3ccc(N4CCC(NS(=O)(=O)Cc5ccccc5)CC4)cc3n2)cc1Cl
InChIInChI=1S/C27H29ClN4O4S/c1-36-26-13-20(17-33)23(15-24(26)28)25-16-32-12-9-22(14-27(32)29-25)31-10-7-21(8-11-31)30-37(34,35)18-19-5-3-2-4-6-19/h2-6,9,12-16,21,30,33H,7-8,10-11,17-18H2,1H3
InChIKeyPQCRVYNDWCMHSO-UHFFFAOYSA-N
XLogP4.24
TPSA96.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.07
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[1-[2-[5-chloro-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]piperidin-4-yl]-1-phenylmethanesulfonamide?
The IUPAC name of N-[1-[2-[5-chloro-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]piperidin-4-yl]-1-phenylmethanesulfonamide (CID 154702314) is N-[1-[2-[5-chloro-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]piperidin-4-yl]-1-phenylmethanesulfonamide.
What is the SMILES notation for N-[1-[2-[5-chloro-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]piperidin-4-yl]-1-phenylmethanesulfonamide?
The canonical SMILES for N-[1-[2-[5-chloro-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]piperidin-4-yl]-1-phenylmethanesulfonamide is COc1cc(CO)c(-c2cn3ccc(N4CCC(NS(=O)(=O)Cc5ccccc5)CC4)cc3n2)cc1Cl.
What is the InChIKey of N-[1-[2-[5-chloro-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]piperidin-4-yl]-1-phenylmethanesulfonamide?
The InChIKey is PQCRVYNDWCMHSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClN4O4S/c1-36-26-13-20(17-33)23(15-24(26)28)25-16-32-12-9-22(14-27(32)29-25)31-10-7-21(8-11-31)30-37(34,35)18-19-5-3-2-4-6-19/h2-6,9,12-16,21,30,33H,7-8,10-11,17-18H2,1H3.
What are the key properties of N-[1-[2-[5-chloro-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]piperidin-4-yl]-1-phenylmethanesulfonamide?
N-[1-[2-[5-chloro-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]piperidin-4-yl]-1-phenylmethanesulfonamide has a molecular weight of 541.07 g/mol, XLogP of 4.24, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-[5-chloro-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]piperidin-4-yl]-1-phenylmethanesulfonamide is sourced from PubChem (CID 154702314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).