2-amino-6-chloro-N-[(1-propylsulfonyl-4-pyridin-2-ylpiperidin-4-yl)methyl]benzamide

C21H27ClN4O3S — CID 11619325

IUPAC2-amino-6-chloro-N-[(1-propylsulfonyl-4-pyridin-2-ylpiperidin-4-yl)methyl]benzamide
SMILESCCCS(=O)(=O)N1CCC(CNC(=O)c2c(N)cccc2Cl)(c2ccccn2)CC1
InChIInChI=1S/C21H27ClN4O3S/c1-2-14-30(28,29)26-12-9-21(10-13-26,18-8-3-4-11-24-18)15-25-20(27)19-16(22)6-5-7-17(19)23/h3-8,11H,2,9-10,12-15,23H2,1H3,(H,25,27)
InChIKeyRYAXZHMBRGIHQG-UHFFFAOYSA-N
MW450.99 g/mol
LogP2.82
Rot. Bonds7

About 2-amino-6-chloro-N-[(1-propylsulfonyl-4-pyridin-2-ylpiperidin-4-yl)methyl]benzamide

2-amino-6-chloro-N-[(1-propylsulfonyl-4-pyridin-2-ylpiperidin-4-yl)methyl]benzamide (PubChem CID 11619325) has the molecular formula C21H27ClN4O3S and a molecular weight of 450.99 g/mol. Its IUPAC name is 2-amino-6-chloro-N-[(1-propylsulfonyl-4-pyridin-2-ylpiperidin-4-yl)methyl]benzamide.

Molecular Properties

Compound Name2-amino-6-chloro-N-[(1-propylsulfonyl-4-pyridin-2-ylpiperidin-4-yl)methyl]benzamide
PubChem CID11619325
Molecular FormulaC21H27ClN4O3S
Molecular Weight450.99 g/mol
Exact Mass450.15
IUPAC Name2-amino-6-chloro-N-[(1-propylsulfonyl-4-pyridin-2-ylpiperidin-4-yl)methyl]benzamide
SMILESCCCS(=O)(=O)N1CCC(CNC(=O)c2c(N)cccc2Cl)(c2ccccn2)CC1
InChIInChI=1S/C21H27ClN4O3S/c1-2-14-30(28,29)26-12-9-21(10-13-26,18-8-3-4-11-24-18)15-25-20(27)19-16(22)6-5-7-17(19)23/h3-8,11H,2,9-10,12-15,23H2,1H3,(H,25,27)
InChIKeyRYAXZHMBRGIHQG-UHFFFAOYSA-N
XLogP2.82
TPSA105.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.99
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-6-chloro-N-[(1-propylsulfonyl-4-pyridin-2-ylpiperidin-4-yl)methyl]benzamide?
The IUPAC name of 2-amino-6-chloro-N-[(1-propylsulfonyl-4-pyridin-2-ylpiperidin-4-yl)methyl]benzamide (CID 11619325) is 2-amino-6-chloro-N-[(1-propylsulfonyl-4-pyridin-2-ylpiperidin-4-yl)methyl]benzamide.
What is the SMILES notation for 2-amino-6-chloro-N-[(1-propylsulfonyl-4-pyridin-2-ylpiperidin-4-yl)methyl]benzamide?
The canonical SMILES for 2-amino-6-chloro-N-[(1-propylsulfonyl-4-pyridin-2-ylpiperidin-4-yl)methyl]benzamide is CCCS(=O)(=O)N1CCC(CNC(=O)c2c(N)cccc2Cl)(c2ccccn2)CC1.
What is the InChIKey of 2-amino-6-chloro-N-[(1-propylsulfonyl-4-pyridin-2-ylpiperidin-4-yl)methyl]benzamide?
The InChIKey is RYAXZHMBRGIHQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN4O3S/c1-2-14-30(28,29)26-12-9-21(10-13-26,18-8-3-4-11-24-18)15-25-20(27)19-16(22)6-5-7-17(19)23/h3-8,11H,2,9-10,12-15,23H2,1H3,(H,25,27).
What are the key properties of 2-amino-6-chloro-N-[(1-propylsulfonyl-4-pyridin-2-ylpiperidin-4-yl)methyl]benzamide?
2-amino-6-chloro-N-[(1-propylsulfonyl-4-pyridin-2-ylpiperidin-4-yl)methyl]benzamide has a molecular weight of 450.99 g/mol, XLogP of 2.82, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-chloro-N-[(1-propylsulfonyl-4-pyridin-2-ylpiperidin-4-yl)methyl]benzamide is sourced from PubChem (CID 11619325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).