N-[[4-[4-[(1-butanoylpiperidin-4-yl)methoxy]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methyl]methanesulfonamide

C25H32N4O4S — CID 153397460

IUPACN-[[4-[4-[(1-butanoylpiperidin-4-yl)methoxy]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methyl]methanesulfonamide
SMILESCCCC(=O)N1CCC(COc2ccnc3[nH]cc(-c4ccc(CNS(C)(=O)=O)cc4)c23)CC1
InChIInChI=1S/C25H32N4O4S/c1-3-4-23(30)29-13-10-19(11-14-29)17-33-22-9-12-26-25-24(22)21(16-27-25)20-7-5-18(6-8-20)15-28-34(2,31)32/h5-9,12,16,19,28H,3-4,10-11,13-15,17H2,1-2H3,(H,26,27)
InChIKeyXPINOUCIWPDGPD-UHFFFAOYSA-N
MW484.62 g/mol
LogP3.70
Rot. Bonds9

About N-[[4-[4-[(1-butanoylpiperidin-4-yl)methoxy]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methyl]methanesulfonamide

N-[[4-[4-[(1-butanoylpiperidin-4-yl)methoxy]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methyl]methanesulfonamide (PubChem CID 153397460) has the molecular formula C25H32N4O4S and a molecular weight of 484.62 g/mol. Its IUPAC name is N-[[4-[4-[(1-butanoylpiperidin-4-yl)methoxy]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methyl]methanesulfonamide.

Molecular Properties

Compound NameN-[[4-[4-[(1-butanoylpiperidin-4-yl)methoxy]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methyl]methanesulfonamide
PubChem CID153397460
Molecular FormulaC25H32N4O4S
Molecular Weight484.62 g/mol
Exact Mass484.21
IUPAC NameN-[[4-[4-[(1-butanoylpiperidin-4-yl)methoxy]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methyl]methanesulfonamide
SMILESCCCC(=O)N1CCC(COc2ccnc3[nH]cc(-c4ccc(CNS(C)(=O)=O)cc4)c23)CC1
InChIInChI=1S/C25H32N4O4S/c1-3-4-23(30)29-13-10-19(11-14-29)17-33-22-9-12-26-25-24(22)21(16-27-25)20-7-5-18(6-8-20)15-28-34(2,31)32/h5-9,12,16,19,28H,3-4,10-11,13-15,17H2,1-2H3,(H,26,27)
InChIKeyXPINOUCIWPDGPD-UHFFFAOYSA-N
XLogP3.70
TPSA104.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.62
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[4-[(1-butanoylpiperidin-4-yl)methoxy]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methyl]methanesulfonamide?
The IUPAC name of N-[[4-[4-[(1-butanoylpiperidin-4-yl)methoxy]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methyl]methanesulfonamide (CID 153397460) is N-[[4-[4-[(1-butanoylpiperidin-4-yl)methoxy]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methyl]methanesulfonamide.
What is the SMILES notation for N-[[4-[4-[(1-butanoylpiperidin-4-yl)methoxy]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methyl]methanesulfonamide?
The canonical SMILES for N-[[4-[4-[(1-butanoylpiperidin-4-yl)methoxy]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methyl]methanesulfonamide is CCCC(=O)N1CCC(COc2ccnc3[nH]cc(-c4ccc(CNS(C)(=O)=O)cc4)c23)CC1.
What is the InChIKey of N-[[4-[4-[(1-butanoylpiperidin-4-yl)methoxy]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methyl]methanesulfonamide?
The InChIKey is XPINOUCIWPDGPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O4S/c1-3-4-23(30)29-13-10-19(11-14-29)17-33-22-9-12-26-25-24(22)21(16-27-25)20-7-5-18(6-8-20)15-28-34(2,31)32/h5-9,12,16,19,28H,3-4,10-11,13-15,17H2,1-2H3,(H,26,27).
What are the key properties of N-[[4-[4-[(1-butanoylpiperidin-4-yl)methoxy]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methyl]methanesulfonamide?
N-[[4-[4-[(1-butanoylpiperidin-4-yl)methoxy]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methyl]methanesulfonamide has a molecular weight of 484.62 g/mol, XLogP of 3.70, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[4-[(1-butanoylpiperidin-4-yl)methoxy]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methyl]methanesulfonamide is sourced from PubChem (CID 153397460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).