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

C22H22Cl2FN5O3S — CID 44591636

IUPAC2,4-dichloro-N-[[4-(3-fluoro-2-pyridinyl)-1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]methyl]benzamide
SMILESCn1cc(S(=O)(=O)N2CCC(CNC(=O)c3ccc(Cl)cc3Cl)(c3ncccc3F)CC2)cn1
InChIInChI=1S/C22H22Cl2FN5O3S/c1-29-13-16(12-28-29)34(32,33)30-9-6-22(7-10-30,20-19(25)3-2-8-26-20)14-27-21(31)17-5-4-15(23)11-18(17)24/h2-5,8,11-13H,6-7,9-10,14H2,1H3,(H,27,31)
InChIKeyCNIZOWNEIPGKDU-UHFFFAOYSA-N
MW526.42 g/mol
LogP3.41
Rot. Bonds6

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

2,4-dichloro-N-[[4-(3-fluoro-2-pyridinyl)-1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]methyl]benzamide (PubChem CID 44591636) has the molecular formula C22H22Cl2FN5O3S and a molecular weight of 526.42 g/mol. Its IUPAC name is 2,4-dichloro-N-[[4-(3-fluoro-2-pyridinyl)-1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]methyl]benzamide.

Molecular Properties

Compound Name2,4-dichloro-N-[[4-(3-fluoro-2-pyridinyl)-1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]methyl]benzamide
PubChem CID44591636
Molecular FormulaC22H22Cl2FN5O3S
Molecular Weight526.42 g/mol
Exact Mass525.08
IUPAC Name2,4-dichloro-N-[[4-(3-fluoro-2-pyridinyl)-1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]methyl]benzamide
SMILESCn1cc(S(=O)(=O)N2CCC(CNC(=O)c3ccc(Cl)cc3Cl)(c3ncccc3F)CC2)cn1
InChIInChI=1S/C22H22Cl2FN5O3S/c1-29-13-16(12-28-29)34(32,33)30-9-6-22(7-10-30,20-19(25)3-2-8-26-20)14-27-21(31)17-5-4-15(23)11-18(17)24/h2-5,8,11-13H,6-7,9-10,14H2,1H3,(H,27,31)
InChIKeyCNIZOWNEIPGKDU-UHFFFAOYSA-N
XLogP3.41
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.42
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2,4-dichloro-N-((3-(3-fluoropyridin-2-yl)-1-(1-methyl-1H-1,2,3-triazol-4-ylsulfonyl)azetidin-3-yl)methyl)benzamide
CID 44591763
2,4-dichloro-N-((4-(3-fluoropyridin-2-yl)-1-(1-methyl-1H-1,2,3-triazol-4-ylsulfonyl)piperidin-4-yl)methyl)benzamide
CID 44591764
3,6-dichloro-2-fluoro-N-((1-(propylsulfonyl)-4-(pyridine-2-yL)piperidin-4-yl)methyl)benzamide
CID 11155673
2,6-dichloro-N-((1-(propylsulfonyl)-4-(pyridin-2-yl)piperidin-4-yl)methyl)benzamide
CID 11503732
(S)-2,4-dichloro-N-(1-(1-(propylsulfonyl)-4-(pyridin-2-yl)piperidin-4-yl)ethyl)benzamide
CID 11503999
2,4-dichloro-N-((1-(ethylsulfonyl)-4-(pyridin-2-yl)piperidin-4-yl)methyl)benzamide
CID 11539784
2,4-dichloro-N-((1-(methylsulfonyl)-4-(pyridin-2-yl)piperidin-4-yl)methyl)benzamide
CID 11583046
2,4-dichloro-N-((1-(cyclopropylsulfonyl)-4-(pyridin-2-yl)piperidin-4-yl)methyl)benzamide
CID 11583581
2,4-dichloro-N-[(1S)-1-(1-ethylsulfonyl-4-pyridin-2-ylpiperidin-4-yl)ethyl]benzamide
CID 11583627
2,4-dichloro-N-((4-(4-methylpyridin-2-yl)-1-(propylsulfonyl)piperidin-4-yl)methyl)benzamide
CID 11620014
2,4-dichloro-N-((1-(cyclopropylmethylsulfonyl)-4-(3-fluoropyridin-2-yl)piperidin-4-yl)methyl)benzamide
CID 11620302
2,4-dichloro-N-((4-(3-fluoropyridin-2-yl)-1-(propylsulfonyl)piperidin-4-yl)methyl)benzamide
CID 11641652

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-N-[[4-(3-fluoro-2-pyridinyl)-1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]methyl]benzamide?
The IUPAC name of 2,4-dichloro-N-[[4-(3-fluoro-2-pyridinyl)-1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]methyl]benzamide (CID 44591636) is 2,4-dichloro-N-[[4-(3-fluoro-2-pyridinyl)-1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]methyl]benzamide.
What is the SMILES notation for 2,4-dichloro-N-[[4-(3-fluoro-2-pyridinyl)-1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]methyl]benzamide?
The canonical SMILES for 2,4-dichloro-N-[[4-(3-fluoro-2-pyridinyl)-1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]methyl]benzamide is Cn1cc(S(=O)(=O)N2CCC(CNC(=O)c3ccc(Cl)cc3Cl)(c3ncccc3F)CC2)cn1.
What is the InChIKey of 2,4-dichloro-N-[[4-(3-fluoro-2-pyridinyl)-1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]methyl]benzamide?
The InChIKey is CNIZOWNEIPGKDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22Cl2FN5O3S/c1-29-13-16(12-28-29)34(32,33)30-9-6-22(7-10-30,20-19(25)3-2-8-26-20)14-27-21(31)17-5-4-15(23)11-18(17)24/h2-5,8,11-13H,6-7,9-10,14H2,1H3,(H,27,31).
What are the key properties of 2,4-dichloro-N-[[4-(3-fluoro-2-pyridinyl)-1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]methyl]benzamide?
2,4-dichloro-N-[[4-(3-fluoro-2-pyridinyl)-1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]methyl]benzamide has a molecular weight of 526.42 g/mol, XLogP of 3.41, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-N-[[4-(3-fluoro-2-pyridinyl)-1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]methyl]benzamide is sourced from PubChem (CID 44591636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).