2,4-dichloro-N-[[1-(2-hydroxypropylsulfonyl)-4-pyridin-2-ylpiperidin-4-yl]methyl]benzamide

C21H25Cl2N3O4S — CID 44564765

IUPAC2,4-dichloro-N-[[1-(2-hydroxypropylsulfonyl)-4-pyridin-2-ylpiperidin-4-yl]methyl]benzamide
SMILESCC(O)CS(=O)(=O)N1CCC(CNC(=O)c2ccc(Cl)cc2Cl)(c2ccccn2)CC1
InChIInChI=1S/C21H25Cl2N3O4S/c1-15(27)13-31(29,30)26-10-7-21(8-11-26,19-4-2-3-9-24-19)14-25-20(28)17-6-5-16(22)12-18(17)23/h2-6,9,12,15,27H,7-8,10-11,13-14H2,1H3,(H,25,28)
InChIKeyRBRLRTCNNWYHOC-UHFFFAOYSA-N
MW486.42 g/mol
LogP2.86
Rot. Bonds7

About 2,4-dichloro-N-[[1-(2-hydroxypropylsulfonyl)-4-pyridin-2-ylpiperidin-4-yl]methyl]benzamide

2,4-dichloro-N-[[1-(2-hydroxypropylsulfonyl)-4-pyridin-2-ylpiperidin-4-yl]methyl]benzamide (PubChem CID 44564765) has the molecular formula C21H25Cl2N3O4S and a molecular weight of 486.42 g/mol. Its IUPAC name is 2,4-dichloro-N-[[1-(2-hydroxypropylsulfonyl)-4-pyridin-2-ylpiperidin-4-yl]methyl]benzamide.

Molecular Properties

Compound Name2,4-dichloro-N-[[1-(2-hydroxypropylsulfonyl)-4-pyridin-2-ylpiperidin-4-yl]methyl]benzamide
PubChem CID44564765
Molecular FormulaC21H25Cl2N3O4S
Molecular Weight486.42 g/mol
Exact Mass485.09
IUPAC Name2,4-dichloro-N-[[1-(2-hydroxypropylsulfonyl)-4-pyridin-2-ylpiperidin-4-yl]methyl]benzamide
SMILESCC(O)CS(=O)(=O)N1CCC(CNC(=O)c2ccc(Cl)cc2Cl)(c2ccccn2)CC1
InChIInChI=1S/C21H25Cl2N3O4S/c1-15(27)13-31(29,30)26-10-7-21(8-11-26,19-4-2-3-9-24-19)14-25-20(28)17-6-5-16(22)12-18(17)23/h2-6,9,12,15,27H,7-8,10-11,13-14H2,1H3,(H,25,28)
InChIKeyRBRLRTCNNWYHOC-UHFFFAOYSA-N
XLogP2.86
TPSA99.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.42
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-N-[[1-(2-hydroxypropylsulfonyl)-4-pyridin-2-ylpiperidin-4-yl]methyl]benzamide?
The IUPAC name of 2,4-dichloro-N-[[1-(2-hydroxypropylsulfonyl)-4-pyridin-2-ylpiperidin-4-yl]methyl]benzamide (CID 44564765) is 2,4-dichloro-N-[[1-(2-hydroxypropylsulfonyl)-4-pyridin-2-ylpiperidin-4-yl]methyl]benzamide.
What is the SMILES notation for 2,4-dichloro-N-[[1-(2-hydroxypropylsulfonyl)-4-pyridin-2-ylpiperidin-4-yl]methyl]benzamide?
The canonical SMILES for 2,4-dichloro-N-[[1-(2-hydroxypropylsulfonyl)-4-pyridin-2-ylpiperidin-4-yl]methyl]benzamide is CC(O)CS(=O)(=O)N1CCC(CNC(=O)c2ccc(Cl)cc2Cl)(c2ccccn2)CC1.
What is the InChIKey of 2,4-dichloro-N-[[1-(2-hydroxypropylsulfonyl)-4-pyridin-2-ylpiperidin-4-yl]methyl]benzamide?
The InChIKey is RBRLRTCNNWYHOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25Cl2N3O4S/c1-15(27)13-31(29,30)26-10-7-21(8-11-26,19-4-2-3-9-24-19)14-25-20(28)17-6-5-16(22)12-18(17)23/h2-6,9,12,15,27H,7-8,10-11,13-14H2,1H3,(H,25,28).
What are the key properties of 2,4-dichloro-N-[[1-(2-hydroxypropylsulfonyl)-4-pyridin-2-ylpiperidin-4-yl]methyl]benzamide?
2,4-dichloro-N-[[1-(2-hydroxypropylsulfonyl)-4-pyridin-2-ylpiperidin-4-yl]methyl]benzamide has a molecular weight of 486.42 g/mol, XLogP of 2.86, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-N-[[1-(2-hydroxypropylsulfonyl)-4-pyridin-2-ylpiperidin-4-yl]methyl]benzamide is sourced from PubChem (CID 44564765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).