N-[1-[(4-propan-2-yloxyphenyl)-pyridin-3-ylmethyl]piperidin-4-yl]methanesulfonamide

C21H29N3O3S — CID 56658649

IUPACN-[1-[(4-propan-2-yloxyphenyl)-pyridin-3-ylmethyl]piperidin-4-yl]methanesulfonamide
SMILESCC(C)Oc1ccc(C(c2cccnc2)N2CCC(NS(C)(=O)=O)CC2)cc1
InChIInChI=1S/C21H29N3O3S/c1-16(2)27-20-8-6-17(7-9-20)21(18-5-4-12-22-15-18)24-13-10-19(11-14-24)23-28(3,25)26/h4-9,12,15-16,19,21,23H,10-11,13-14H2,1-3H3
InChIKeyTYXQZIDTPIFHHM-UHFFFAOYSA-N
MW403.55 g/mol
LogP2.97
Rot. Bonds7

About N-[1-[(4-propan-2-yloxyphenyl)-pyridin-3-ylmethyl]piperidin-4-yl]methanesulfonamide

N-[1-[(4-propan-2-yloxyphenyl)-pyridin-3-ylmethyl]piperidin-4-yl]methanesulfonamide (PubChem CID 56658649) has the molecular formula C21H29N3O3S and a molecular weight of 403.55 g/mol. Its IUPAC name is N-[1-[(4-propan-2-yloxyphenyl)-pyridin-3-ylmethyl]piperidin-4-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[1-[(4-propan-2-yloxyphenyl)-pyridin-3-ylmethyl]piperidin-4-yl]methanesulfonamide
PubChem CID56658649
Molecular FormulaC21H29N3O3S
Molecular Weight403.55 g/mol
Exact Mass403.19
IUPAC NameN-[1-[(4-propan-2-yloxyphenyl)-pyridin-3-ylmethyl]piperidin-4-yl]methanesulfonamide
SMILESCC(C)Oc1ccc(C(c2cccnc2)N2CCC(NS(C)(=O)=O)CC2)cc1
InChIInChI=1S/C21H29N3O3S/c1-16(2)27-20-8-6-17(7-9-20)21(18-5-4-12-22-15-18)24-13-10-19(11-14-24)23-28(3,25)26/h4-9,12,15-16,19,21,23H,10-11,13-14H2,1-3H3
InChIKeyTYXQZIDTPIFHHM-UHFFFAOYSA-N
XLogP2.97
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.55
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(4-propan-2-yloxyphenyl)-pyridin-3-ylmethyl]piperidin-4-yl]methanesulfonamide?
The IUPAC name of N-[1-[(4-propan-2-yloxyphenyl)-pyridin-3-ylmethyl]piperidin-4-yl]methanesulfonamide (CID 56658649) is N-[1-[(4-propan-2-yloxyphenyl)-pyridin-3-ylmethyl]piperidin-4-yl]methanesulfonamide.
What is the SMILES notation for N-[1-[(4-propan-2-yloxyphenyl)-pyridin-3-ylmethyl]piperidin-4-yl]methanesulfonamide?
The canonical SMILES for N-[1-[(4-propan-2-yloxyphenyl)-pyridin-3-ylmethyl]piperidin-4-yl]methanesulfonamide is CC(C)Oc1ccc(C(c2cccnc2)N2CCC(NS(C)(=O)=O)CC2)cc1.
What is the InChIKey of N-[1-[(4-propan-2-yloxyphenyl)-pyridin-3-ylmethyl]piperidin-4-yl]methanesulfonamide?
The InChIKey is TYXQZIDTPIFHHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O3S/c1-16(2)27-20-8-6-17(7-9-20)21(18-5-4-12-22-15-18)24-13-10-19(11-14-24)23-28(3,25)26/h4-9,12,15-16,19,21,23H,10-11,13-14H2,1-3H3.
What are the key properties of N-[1-[(4-propan-2-yloxyphenyl)-pyridin-3-ylmethyl]piperidin-4-yl]methanesulfonamide?
N-[1-[(4-propan-2-yloxyphenyl)-pyridin-3-ylmethyl]piperidin-4-yl]methanesulfonamide has a molecular weight of 403.55 g/mol, XLogP of 2.97, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(4-propan-2-yloxyphenyl)-pyridin-3-ylmethyl]piperidin-4-yl]methanesulfonamide is sourced from PubChem (CID 56658649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).