2,4-dichloro-N-[[1-(cyclopropylmethylsulfonyl)-4-(3-fluoro-2-pyridinyl)piperidin-4-yl]methyl]benzamide

C22H24Cl2FN3O3S — CID 11620302

IUPAC2,4-dichloro-N-[[1-(cyclopropylmethylsulfonyl)-4-(3-fluoro-2-pyridinyl)piperidin-4-yl]methyl]benzamide
SMILESO=C(NCC1(c2ncccc2F)CCN(S(=O)(=O)CC2CC2)CC1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C22H24Cl2FN3O3S/c23-16-5-6-17(18(24)12-16)21(29)27-14-22(20-19(25)2-1-9-26-20)7-10-28(11-8-22)32(30,31)13-15-3-4-15/h1-2,5-6,9,12,15H,3-4,7-8,10-11,13-14H2,(H,27,29)
InChIKeyDZOYUTVNBRSSFW-UHFFFAOYSA-N
MW500.42 g/mol
LogP4.03
Rot. Bonds7

About 2,4-dichloro-N-[[1-(cyclopropylmethylsulfonyl)-4-(3-fluoro-2-pyridinyl)piperidin-4-yl]methyl]benzamide

2,4-dichloro-N-[[1-(cyclopropylmethylsulfonyl)-4-(3-fluoro-2-pyridinyl)piperidin-4-yl]methyl]benzamide (PubChem CID 11620302) has the molecular formula C22H24Cl2FN3O3S and a molecular weight of 500.42 g/mol. Its IUPAC name is 2,4-dichloro-N-[[1-(cyclopropylmethylsulfonyl)-4-(3-fluoro-2-pyridinyl)piperidin-4-yl]methyl]benzamide.

Molecular Properties

Compound Name2,4-dichloro-N-[[1-(cyclopropylmethylsulfonyl)-4-(3-fluoro-2-pyridinyl)piperidin-4-yl]methyl]benzamide
PubChem CID11620302
Molecular FormulaC22H24Cl2FN3O3S
Molecular Weight500.42 g/mol
Exact Mass499.09
IUPAC Name2,4-dichloro-N-[[1-(cyclopropylmethylsulfonyl)-4-(3-fluoro-2-pyridinyl)piperidin-4-yl]methyl]benzamide
SMILESO=C(NCC1(c2ncccc2F)CCN(S(=O)(=O)CC2CC2)CC1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C22H24Cl2FN3O3S/c23-16-5-6-17(18(24)12-16)21(29)27-14-22(20-19(25)2-1-9-26-20)7-10-28(11-8-22)32(30,31)13-15-3-4-15/h1-2,5-6,9,12,15H,3-4,7-8,10-11,13-14H2,(H,27,29)
InChIKeyDZOYUTVNBRSSFW-UHFFFAOYSA-N
XLogP4.03
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.42
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-N-[[1-(cyclopropylmethylsulfonyl)-4-(3-fluoro-2-pyridinyl)piperidin-4-yl]methyl]benzamide?
The IUPAC name of 2,4-dichloro-N-[[1-(cyclopropylmethylsulfonyl)-4-(3-fluoro-2-pyridinyl)piperidin-4-yl]methyl]benzamide (CID 11620302) is 2,4-dichloro-N-[[1-(cyclopropylmethylsulfonyl)-4-(3-fluoro-2-pyridinyl)piperidin-4-yl]methyl]benzamide.
What is the SMILES notation for 2,4-dichloro-N-[[1-(cyclopropylmethylsulfonyl)-4-(3-fluoro-2-pyridinyl)piperidin-4-yl]methyl]benzamide?
The canonical SMILES for 2,4-dichloro-N-[[1-(cyclopropylmethylsulfonyl)-4-(3-fluoro-2-pyridinyl)piperidin-4-yl]methyl]benzamide is O=C(NCC1(c2ncccc2F)CCN(S(=O)(=O)CC2CC2)CC1)c1ccc(Cl)cc1Cl.
What is the InChIKey of 2,4-dichloro-N-[[1-(cyclopropylmethylsulfonyl)-4-(3-fluoro-2-pyridinyl)piperidin-4-yl]methyl]benzamide?
The InChIKey is DZOYUTVNBRSSFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24Cl2FN3O3S/c23-16-5-6-17(18(24)12-16)21(29)27-14-22(20-19(25)2-1-9-26-20)7-10-28(11-8-22)32(30,31)13-15-3-4-15/h1-2,5-6,9,12,15H,3-4,7-8,10-11,13-14H2,(H,27,29).
What are the key properties of 2,4-dichloro-N-[[1-(cyclopropylmethylsulfonyl)-4-(3-fluoro-2-pyridinyl)piperidin-4-yl]methyl]benzamide?
2,4-dichloro-N-[[1-(cyclopropylmethylsulfonyl)-4-(3-fluoro-2-pyridinyl)piperidin-4-yl]methyl]benzamide has a molecular weight of 500.42 g/mol, XLogP of 4.03, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-N-[[1-(cyclopropylmethylsulfonyl)-4-(3-fluoro-2-pyridinyl)piperidin-4-yl]methyl]benzamide is sourced from PubChem (CID 11620302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).