3-(3-hydroxyazetidin-1-yl)sulfonyl-N-methyl-N-[(3-methyl-4-pyridinyl)methyl]benzamide

C18H21N3O4S — CID 77084332

IUPAC3-(3-hydroxyazetidin-1-yl)sulfonyl-N-methyl-N-[(3-methyl-4-pyridinyl)methyl]benzamide
SMILESCc1cnccc1CN(C)C(=O)c1cccc(S(=O)(=O)N2CC(O)C2)c1
InChIInChI=1S/C18H21N3O4S/c1-13-9-19-7-6-15(13)10-20(2)18(23)14-4-3-5-17(8-14)26(24,25)21-11-16(22)12-21/h3-9,16,22H,10-12H2,1-2H3
InChIKeyZGTPSFQEHAUJHD-UHFFFAOYSA-N
MW375.45 g/mol
LogP1.03
Rot. Bonds5

About 3-(3-hydroxyazetidin-1-yl)sulfonyl-N-methyl-N-[(3-methyl-4-pyridinyl)methyl]benzamide

3-(3-hydroxyazetidin-1-yl)sulfonyl-N-methyl-N-[(3-methyl-4-pyridinyl)methyl]benzamide (PubChem CID 77084332) has the molecular formula C18H21N3O4S and a molecular weight of 375.45 g/mol. Its IUPAC name is 3-(3-hydroxyazetidin-1-yl)sulfonyl-N-methyl-N-[(3-methyl-4-pyridinyl)methyl]benzamide.

Molecular Properties

Compound Name3-(3-hydroxyazetidin-1-yl)sulfonyl-N-methyl-N-[(3-methyl-4-pyridinyl)methyl]benzamide
PubChem CID77084332
Molecular FormulaC18H21N3O4S
Molecular Weight375.45 g/mol
Exact Mass375.13
IUPAC Name3-(3-hydroxyazetidin-1-yl)sulfonyl-N-methyl-N-[(3-methyl-4-pyridinyl)methyl]benzamide
SMILESCc1cnccc1CN(C)C(=O)c1cccc(S(=O)(=O)N2CC(O)C2)c1
InChIInChI=1S/C18H21N3O4S/c1-13-9-19-7-6-15(13)10-20(2)18(23)14-4-3-5-17(8-14)26(24,25)21-11-16(22)12-21/h3-9,16,22H,10-12H2,1-2H3
InChIKeyZGTPSFQEHAUJHD-UHFFFAOYSA-N
XLogP1.03
TPSA90.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(3-hydroxyazetidin-1-yl)sulfonyl-N-methyl-N-[(3-methyl-4-pyridinyl)methyl]benzamide?
The IUPAC name of 3-(3-hydroxyazetidin-1-yl)sulfonyl-N-methyl-N-[(3-methyl-4-pyridinyl)methyl]benzamide (CID 77084332) is 3-(3-hydroxyazetidin-1-yl)sulfonyl-N-methyl-N-[(3-methyl-4-pyridinyl)methyl]benzamide.
What is the SMILES notation for 3-(3-hydroxyazetidin-1-yl)sulfonyl-N-methyl-N-[(3-methyl-4-pyridinyl)methyl]benzamide?
The canonical SMILES for 3-(3-hydroxyazetidin-1-yl)sulfonyl-N-methyl-N-[(3-methyl-4-pyridinyl)methyl]benzamide is Cc1cnccc1CN(C)C(=O)c1cccc(S(=O)(=O)N2CC(O)C2)c1.
What is the InChIKey of 3-(3-hydroxyazetidin-1-yl)sulfonyl-N-methyl-N-[(3-methyl-4-pyridinyl)methyl]benzamide?
The InChIKey is ZGTPSFQEHAUJHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O4S/c1-13-9-19-7-6-15(13)10-20(2)18(23)14-4-3-5-17(8-14)26(24,25)21-11-16(22)12-21/h3-9,16,22H,10-12H2,1-2H3.
What are the key properties of 3-(3-hydroxyazetidin-1-yl)sulfonyl-N-methyl-N-[(3-methyl-4-pyridinyl)methyl]benzamide?
3-(3-hydroxyazetidin-1-yl)sulfonyl-N-methyl-N-[(3-methyl-4-pyridinyl)methyl]benzamide has a molecular weight of 375.45 g/mol, XLogP of 1.03, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-hydroxyazetidin-1-yl)sulfonyl-N-methyl-N-[(3-methyl-4-pyridinyl)methyl]benzamide is sourced from PubChem (CID 77084332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).