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

C22H22Cl2FN5O3S — CID 44591637

IUPAC2,4-dichloro-N-[[4-(3-fluoro-2-pyridinyl)-1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]methyl]benzamide
SMILESCn1cnc(S(=O)(=O)N2CCC(CNC(=O)c3ccc(Cl)cc3Cl)(c3ncccc3F)CC2)c1
InChIInChI=1S/C22H22Cl2FN5O3S/c1-29-12-19(28-14-29)34(32,33)30-9-6-22(7-10-30,20-18(25)3-2-8-26-20)13-27-21(31)16-5-4-15(23)11-17(16)24/h2-5,8,11-12,14H,6-7,9-10,13H2,1H3,(H,27,31)
InChIKeyVJAAPAVDSLDYMP-UHFFFAOYSA-N
MW526.42 g/mol
LogP3.41
Rot. Bonds6

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

2,4-dichloro-N-[[4-(3-fluoro-2-pyridinyl)-1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]methyl]benzamide (PubChem CID 44591637) 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-methylimidazol-4-yl)sulfonylpiperidin-4-yl]methyl]benzamide.

Molecular Properties

Compound Name2,4-dichloro-N-[[4-(3-fluoro-2-pyridinyl)-1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]methyl]benzamide
PubChem CID44591637
Molecular FormulaC22H22Cl2FN5O3S
Molecular Weight526.42 g/mol
Exact Mass525.08
IUPAC Name2,4-dichloro-N-[[4-(3-fluoro-2-pyridinyl)-1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]methyl]benzamide
SMILESCn1cnc(S(=O)(=O)N2CCC(CNC(=O)c3ccc(Cl)cc3Cl)(c3ncccc3F)CC2)c1
InChIInChI=1S/C22H22Cl2FN5O3S/c1-29-12-19(28-14-29)34(32,33)30-9-6-22(7-10-30,20-18(25)3-2-8-26-20)13-27-21(31)16-5-4-15(23)11-17(16)24/h2-5,8,11-12,14H,6-7,9-10,13H2,1H3,(H,27,31)
InChIKeyVJAAPAVDSLDYMP-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
2,4-dichloro-N-((4-(3-fluoropyridin-2-yl)-1-(pyridin-3-ylsulfonyl)piperidin-4-yl)methyl)benzamide
CID 44591667
(2,4-dichlorophenyl)-[1-(5-fluoro-2-pyridinyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]methanone
CID 90408922
2,4-dichloro-N-[[1-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]cyclohexyl]methyl]benzamide;hydrochloride
CID 117897549
2-chloro-N-[[4,4-difluoro-1-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]cyclohexyl]methyl]-4-fluorobenzamide;hydrochloride
CID 117897796
2,6-dichloro-N-[[4,4-difluoro-1-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]cyclohexyl]methyl]benzamide;hydrochloride
CID 117898099
2,4-dichloro-N-[[4,4-difluoro-1-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]cyclohexyl]methyl]benzamide;hydrochloride
CID 117898161
2,4-dichloro-N-[(R)-[1-(1-methylimidazol-4-yl)sulfonylazetidin-3-yl]-pyridin-2-ylmethyl]benzamide
CID 76310605
2,4-dichloro-N-[[(1S,5R)-6-(cyclopropylmethyl)-3-(1-methylimidazol-4-yl)sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]methyl]benzamide
CID 76317795
N-[[(1S,5R)-3-(1-methylimidazol-4-yl)sulfonyl-6-pyridin-2-yl-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-2-(trifluoromethyl)benzamide
CID 76325108
2,4-dichloro-N-[[(1R,5S)-3-(1-methylimidazol-4-yl)sulfonyl-6-pyridin-2-yl-3-azabicyclo[3.1.0]hexan-6-yl]methyl]benzamide
CID 76328675

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-N-[[4-(3-fluoro-2-pyridinyl)-1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]methyl]benzamide?
The IUPAC name of 2,4-dichloro-N-[[4-(3-fluoro-2-pyridinyl)-1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]methyl]benzamide (CID 44591637) is 2,4-dichloro-N-[[4-(3-fluoro-2-pyridinyl)-1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]methyl]benzamide.
What is the SMILES notation for 2,4-dichloro-N-[[4-(3-fluoro-2-pyridinyl)-1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]methyl]benzamide?
The canonical SMILES for 2,4-dichloro-N-[[4-(3-fluoro-2-pyridinyl)-1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]methyl]benzamide is Cn1cnc(S(=O)(=O)N2CCC(CNC(=O)c3ccc(Cl)cc3Cl)(c3ncccc3F)CC2)c1.
What is the InChIKey of 2,4-dichloro-N-[[4-(3-fluoro-2-pyridinyl)-1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]methyl]benzamide?
The InChIKey is VJAAPAVDSLDYMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22Cl2FN5O3S/c1-29-12-19(28-14-29)34(32,33)30-9-6-22(7-10-30,20-18(25)3-2-8-26-20)13-27-21(31)16-5-4-15(23)11-17(16)24/h2-5,8,11-12,14H,6-7,9-10,13H2,1H3,(H,27,31).
What are the key properties of 2,4-dichloro-N-[[4-(3-fluoro-2-pyridinyl)-1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]methyl]benzamide?
2,4-dichloro-N-[[4-(3-fluoro-2-pyridinyl)-1-(1-methylimidazol-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-methylimidazol-4-yl)sulfonylpiperidin-4-yl]methyl]benzamide is sourced from PubChem (CID 44591637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).