1-methylsulfonyl-N-[(4-propan-2-yloxyphenyl)-pyridin-3-ylmethyl]piperidin-4-amine

C21H29N3O3S — CID 56662296

IUPAC1-methylsulfonyl-N-[(4-propan-2-yloxyphenyl)-pyridin-3-ylmethyl]piperidin-4-amine
SMILESCC(C)Oc1ccc(C(NC2CCN(S(C)(=O)=O)CC2)c2cccnc2)cc1
InChIInChI=1S/C21H29N3O3S/c1-16(2)27-20-8-6-17(7-9-20)21(18-5-4-12-22-15-18)23-19-10-13-24(14-11-19)28(3,25)26/h4-9,12,15-16,19,21,23H,10-11,13-14H2,1-3H3
InChIKeyCAKCSXIEQIYSIC-UHFFFAOYSA-N
MW403.55 g/mol
LogP2.97
Rot. Bonds7

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

1-methylsulfonyl-N-[(4-propan-2-yloxyphenyl)-pyridin-3-ylmethyl]piperidin-4-amine (PubChem CID 56662296) has the molecular formula C21H29N3O3S and a molecular weight of 403.55 g/mol. Its IUPAC name is 1-methylsulfonyl-N-[(4-propan-2-yloxyphenyl)-pyridin-3-ylmethyl]piperidin-4-amine.

Molecular Properties

Compound Name1-methylsulfonyl-N-[(4-propan-2-yloxyphenyl)-pyridin-3-ylmethyl]piperidin-4-amine
PubChem CID56662296
Molecular FormulaC21H29N3O3S
Molecular Weight403.55 g/mol
Exact Mass403.19
IUPAC Name1-methylsulfonyl-N-[(4-propan-2-yloxyphenyl)-pyridin-3-ylmethyl]piperidin-4-amine
SMILESCC(C)Oc1ccc(C(NC2CCN(S(C)(=O)=O)CC2)c2cccnc2)cc1
InChIInChI=1S/C21H29N3O3S/c1-16(2)27-20-8-6-17(7-9-20)21(18-5-4-12-22-15-18)23-19-10-13-24(14-11-19)28(3,25)26/h4-9,12,15-16,19,21,23H,10-11,13-14H2,1-3H3
InChIKeyCAKCSXIEQIYSIC-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 1-methylsulfonyl-N-[(4-propan-2-yloxyphenyl)-pyridin-3-ylmethyl]piperidin-4-amine?
The IUPAC name of 1-methylsulfonyl-N-[(4-propan-2-yloxyphenyl)-pyridin-3-ylmethyl]piperidin-4-amine (CID 56662296) is 1-methylsulfonyl-N-[(4-propan-2-yloxyphenyl)-pyridin-3-ylmethyl]piperidin-4-amine.
What is the SMILES notation for 1-methylsulfonyl-N-[(4-propan-2-yloxyphenyl)-pyridin-3-ylmethyl]piperidin-4-amine?
The canonical SMILES for 1-methylsulfonyl-N-[(4-propan-2-yloxyphenyl)-pyridin-3-ylmethyl]piperidin-4-amine is CC(C)Oc1ccc(C(NC2CCN(S(C)(=O)=O)CC2)c2cccnc2)cc1.
What is the InChIKey of 1-methylsulfonyl-N-[(4-propan-2-yloxyphenyl)-pyridin-3-ylmethyl]piperidin-4-amine?
The InChIKey is CAKCSXIEQIYSIC-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)23-19-10-13-24(14-11-19)28(3,25)26/h4-9,12,15-16,19,21,23H,10-11,13-14H2,1-3H3.
What are the key properties of 1-methylsulfonyl-N-[(4-propan-2-yloxyphenyl)-pyridin-3-ylmethyl]piperidin-4-amine?
1-methylsulfonyl-N-[(4-propan-2-yloxyphenyl)-pyridin-3-ylmethyl]piperidin-4-amine 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 1-methylsulfonyl-N-[(4-propan-2-yloxyphenyl)-pyridin-3-ylmethyl]piperidin-4-amine is sourced from PubChem (CID 56662296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).