N-cyclopropylsulfonyl-4-[[1-[1-(3,5-dichlorophenyl)ethyl]piperidin-4-yl]methoxy]-2-fluoro-5-methylbenzamide

C25H29Cl2FN2O4S — CID 118110982

IUPACN-cyclopropylsulfonyl-4-[[1-[1-(3,5-dichlorophenyl)ethyl]piperidin-4-yl]methoxy]-2-fluoro-5-methylbenzamide
SMILESCc1cc(C(=O)NS(=O)(=O)C2CC2)c(F)cc1OCC1CCN(C(C)c2cc(Cl)cc(Cl)c2)CC1
InChIInChI=1S/C25H29Cl2FN2O4S/c1-15-9-22(25(31)29-35(32,33)21-3-4-21)23(28)13-24(15)34-14-17-5-7-30(8-6-17)16(2)18-10-19(26)12-20(27)11-18/h9-13,16-17,21H,3-8,14H2,1-2H3,(H,29,31)
InChIKeyKSGFLCHXWLJABA-UHFFFAOYSA-N
MW543.49 g/mol
LogP5.51
Rot. Bonds8

About N-cyclopropylsulfonyl-4-[[1-[1-(3,5-dichlorophenyl)ethyl]piperidin-4-yl]methoxy]-2-fluoro-5-methylbenzamide

N-cyclopropylsulfonyl-4-[[1-[1-(3,5-dichlorophenyl)ethyl]piperidin-4-yl]methoxy]-2-fluoro-5-methylbenzamide (PubChem CID 118110982) has the molecular formula C25H29Cl2FN2O4S and a molecular weight of 543.49 g/mol. Its IUPAC name is N-cyclopropylsulfonyl-4-[[1-[1-(3,5-dichlorophenyl)ethyl]piperidin-4-yl]methoxy]-2-fluoro-5-methylbenzamide.

Molecular Properties

Compound NameN-cyclopropylsulfonyl-4-[[1-[1-(3,5-dichlorophenyl)ethyl]piperidin-4-yl]methoxy]-2-fluoro-5-methylbenzamide
PubChem CID118110982
Molecular FormulaC25H29Cl2FN2O4S
Molecular Weight543.49 g/mol
Exact Mass542.12
IUPAC NameN-cyclopropylsulfonyl-4-[[1-[1-(3,5-dichlorophenyl)ethyl]piperidin-4-yl]methoxy]-2-fluoro-5-methylbenzamide
SMILESCc1cc(C(=O)NS(=O)(=O)C2CC2)c(F)cc1OCC1CCN(C(C)c2cc(Cl)cc(Cl)c2)CC1
InChIInChI=1S/C25H29Cl2FN2O4S/c1-15-9-22(25(31)29-35(32,33)21-3-4-21)23(28)13-24(15)34-14-17-5-7-30(8-6-17)16(2)18-10-19(26)12-20(27)11-18/h9-13,16-17,21H,3-8,14H2,1-2H3,(H,29,31)
InChIKeyKSGFLCHXWLJABA-UHFFFAOYSA-N
XLogP5.51
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.49
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropylsulfonyl-4-[[1-[1-(3,5-dichlorophenyl)ethyl]piperidin-4-yl]methoxy]-2-fluoro-5-methylbenzamide?
The IUPAC name of N-cyclopropylsulfonyl-4-[[1-[1-(3,5-dichlorophenyl)ethyl]piperidin-4-yl]methoxy]-2-fluoro-5-methylbenzamide (CID 118110982) is N-cyclopropylsulfonyl-4-[[1-[1-(3,5-dichlorophenyl)ethyl]piperidin-4-yl]methoxy]-2-fluoro-5-methylbenzamide.
What is the SMILES notation for N-cyclopropylsulfonyl-4-[[1-[1-(3,5-dichlorophenyl)ethyl]piperidin-4-yl]methoxy]-2-fluoro-5-methylbenzamide?
The canonical SMILES for N-cyclopropylsulfonyl-4-[[1-[1-(3,5-dichlorophenyl)ethyl]piperidin-4-yl]methoxy]-2-fluoro-5-methylbenzamide is Cc1cc(C(=O)NS(=O)(=O)C2CC2)c(F)cc1OCC1CCN(C(C)c2cc(Cl)cc(Cl)c2)CC1.
What is the InChIKey of N-cyclopropylsulfonyl-4-[[1-[1-(3,5-dichlorophenyl)ethyl]piperidin-4-yl]methoxy]-2-fluoro-5-methylbenzamide?
The InChIKey is KSGFLCHXWLJABA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29Cl2FN2O4S/c1-15-9-22(25(31)29-35(32,33)21-3-4-21)23(28)13-24(15)34-14-17-5-7-30(8-6-17)16(2)18-10-19(26)12-20(27)11-18/h9-13,16-17,21H,3-8,14H2,1-2H3,(H,29,31).
What are the key properties of N-cyclopropylsulfonyl-4-[[1-[1-(3,5-dichlorophenyl)ethyl]piperidin-4-yl]methoxy]-2-fluoro-5-methylbenzamide?
N-cyclopropylsulfonyl-4-[[1-[1-(3,5-dichlorophenyl)ethyl]piperidin-4-yl]methoxy]-2-fluoro-5-methylbenzamide has a molecular weight of 543.49 g/mol, XLogP of 5.51, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropylsulfonyl-4-[[1-[1-(3,5-dichlorophenyl)ethyl]piperidin-4-yl]methoxy]-2-fluoro-5-methylbenzamide is sourced from PubChem (CID 118110982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).