5-cyclopropyl-4-[[4-(3,5-dichlorophenyl)sulfinylpiperidin-1-yl]methyl]-2-fluoro-N-methylsulfonylbenzamide

C23H25Cl2FN2O4S2 — CID 118353549

IUPAC5-cyclopropyl-4-[[4-(3,5-dichlorophenyl)sulfinylpiperidin-1-yl]methyl]-2-fluoro-N-methylsulfonylbenzamide
SMILESCS(=O)(=O)NC(=O)c1cc(C2CC2)c(CN2CCC(S(=O)c3cc(Cl)cc(Cl)c3)CC2)cc1F
InChIInChI=1S/C23H25Cl2FN2O4S2/c1-34(31,32)27-23(29)21-12-20(14-2-3-14)15(8-22(21)26)13-28-6-4-18(5-7-28)33(30)19-10-16(24)9-17(25)11-19/h8-12,14,18H,2-7,13H2,1H3,(H,27,29)
InChIKeyJDWDMSQKDMINRS-UHFFFAOYSA-N
MW547.50 g/mol
LogP4.47
Rot. Bonds7

About 5-cyclopropyl-4-[[4-(3,5-dichlorophenyl)sulfinylpiperidin-1-yl]methyl]-2-fluoro-N-methylsulfonylbenzamide

5-cyclopropyl-4-[[4-(3,5-dichlorophenyl)sulfinylpiperidin-1-yl]methyl]-2-fluoro-N-methylsulfonylbenzamide (PubChem CID 118353549) has the molecular formula C23H25Cl2FN2O4S2 and a molecular weight of 547.50 g/mol. Its IUPAC name is 5-cyclopropyl-4-[[4-(3,5-dichlorophenyl)sulfinylpiperidin-1-yl]methyl]-2-fluoro-N-methylsulfonylbenzamide.

Molecular Properties

Compound Name5-cyclopropyl-4-[[4-(3,5-dichlorophenyl)sulfinylpiperidin-1-yl]methyl]-2-fluoro-N-methylsulfonylbenzamide
PubChem CID118353549
Molecular FormulaC23H25Cl2FN2O4S2
Molecular Weight547.50 g/mol
Exact Mass546.06
IUPAC Name5-cyclopropyl-4-[[4-(3,5-dichlorophenyl)sulfinylpiperidin-1-yl]methyl]-2-fluoro-N-methylsulfonylbenzamide
SMILESCS(=O)(=O)NC(=O)c1cc(C2CC2)c(CN2CCC(S(=O)c3cc(Cl)cc(Cl)c3)CC2)cc1F
InChIInChI=1S/C23H25Cl2FN2O4S2/c1-34(31,32)27-23(29)21-12-20(14-2-3-14)15(8-22(21)26)13-28-6-4-18(5-7-28)33(30)19-10-16(24)9-17(25)11-19/h8-12,14,18H,2-7,13H2,1H3,(H,27,29)
InChIKeyJDWDMSQKDMINRS-UHFFFAOYSA-N
XLogP4.47
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.50
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(5-chloro-2-ethylsulfonylphenyl)methyl]-3-cyclopropyl-4-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)benzamide
CID 89879925
N-[(5-chloro-2-ethylsulfonylphenyl)methyl]-4-[(1-methylpiperidin-4-yl)methyl]-3-(trifluoromethyl)benzamide
CID 89879927
N-(5-Chloro-2-ethanesulfonyl-benzyl)-4-[(S)-3-(methanesulfonylamino-methyl)-piperidin-1-ylmethyl]-3-trifluoromethyl-benzamide
CID 117920348
N-(5-Chloro-2-ethanesulfonyl-benzyl)-4-[(R)-3-(methanesulfonylamino-methyl)-piperidin-1-ylmethyl]-3-trifluoromethyl-benzamide
CID 117921064
5-cyclopropyl-N-cyclopropylsulfonyl-4-[[4-[(3,5-dichlorophenyl)methyl]piperazin-1-yl]methyl]-2-fluorobenzamide
CID 118110668
5-cyclopropyl-4-[[(1S,4S)-5-(3,5-dichlorophenyl)sulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-2-fluorobenzamide
CID 118120404
5-Cyclopropyl-4-[[4-(3,5-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]-2-fluorobenzamide
CID 118120677
5-Cyclopropyl-4-[[4-(3,5-dichlorophenyl)sulfonylpiperidin-1-yl]methyl]-2-fluorobenzamide
CID 118120698
5-Cyclopropyl-4-[[4-(3,5-dichlorophenyl)sulfinylpiperidin-1-yl]methyl]-2-fluorobenzamide
CID 118120742
5-Cyclopropyl-4-[[4-(3,5-dichlorophenyl)sulfanylpiperidin-1-yl]methyl]-2-fluorobenzamide
CID 118120790
5-cyclopropyl-4-[[4-[(3,5-dichlorophenyl)methyl]piperazin-1-yl]methyl]-2-fluoro-N-methylsulfonyl-N-sulfanylbenzamide
CID 132274450
[4-[2-(3-Chlorophenyl)sulfonylpropan-2-yl]piperidin-1-yl]-(5-fluoro-2-methylsulfonylphenyl)methanone
CID 59447333

Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-4-[[4-(3,5-dichlorophenyl)sulfinylpiperidin-1-yl]methyl]-2-fluoro-N-methylsulfonylbenzamide?
The IUPAC name of 5-cyclopropyl-4-[[4-(3,5-dichlorophenyl)sulfinylpiperidin-1-yl]methyl]-2-fluoro-N-methylsulfonylbenzamide (CID 118353549) is 5-cyclopropyl-4-[[4-(3,5-dichlorophenyl)sulfinylpiperidin-1-yl]methyl]-2-fluoro-N-methylsulfonylbenzamide.
What is the SMILES notation for 5-cyclopropyl-4-[[4-(3,5-dichlorophenyl)sulfinylpiperidin-1-yl]methyl]-2-fluoro-N-methylsulfonylbenzamide?
The canonical SMILES for 5-cyclopropyl-4-[[4-(3,5-dichlorophenyl)sulfinylpiperidin-1-yl]methyl]-2-fluoro-N-methylsulfonylbenzamide is CS(=O)(=O)NC(=O)c1cc(C2CC2)c(CN2CCC(S(=O)c3cc(Cl)cc(Cl)c3)CC2)cc1F.
What is the InChIKey of 5-cyclopropyl-4-[[4-(3,5-dichlorophenyl)sulfinylpiperidin-1-yl]methyl]-2-fluoro-N-methylsulfonylbenzamide?
The InChIKey is JDWDMSQKDMINRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25Cl2FN2O4S2/c1-34(31,32)27-23(29)21-12-20(14-2-3-14)15(8-22(21)26)13-28-6-4-18(5-7-28)33(30)19-10-16(24)9-17(25)11-19/h8-12,14,18H,2-7,13H2,1H3,(H,27,29).
What are the key properties of 5-cyclopropyl-4-[[4-(3,5-dichlorophenyl)sulfinylpiperidin-1-yl]methyl]-2-fluoro-N-methylsulfonylbenzamide?
5-cyclopropyl-4-[[4-(3,5-dichlorophenyl)sulfinylpiperidin-1-yl]methyl]-2-fluoro-N-methylsulfonylbenzamide has a molecular weight of 547.50 g/mol, XLogP of 4.47, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-4-[[4-(3,5-dichlorophenyl)sulfinylpiperidin-1-yl]methyl]-2-fluoro-N-methylsulfonylbenzamide is sourced from PubChem (CID 118353549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).