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

C26H31Cl2FN2O4S — CID 126732900

IUPACN-(cyclopropylmethylsulfonyl)-4-[[1-[(1S)-1-(3,5-dichlorophenyl)ethyl]piperidin-4-yl]methoxy]-2-fluoro-5-methylbenzamide
SMILESCc1cc(C(=O)NS(=O)(=O)CC2CC2)c(F)cc1OCC1CCN([C@@H](C)c2cc(Cl)cc(Cl)c2)CC1
InChIInChI=1S/C26H31Cl2FN2O4S/c1-16-9-23(26(32)30-36(33,34)15-19-3-4-19)24(29)13-25(16)35-14-18-5-7-31(8-6-18)17(2)20-10-21(27)12-22(28)11-20/h9-13,17-19H,3-8,14-15H2,1-2H3,(H,30,32)/t17-/m0/s1
InChIKeyHDGKCLZBQVZSMB-KRWDZBQOSA-N
MW557.52 g/mol
LogP5.76
Rot. Bonds9

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

N-(cyclopropylmethylsulfonyl)-4-[[1-[(1S)-1-(3,5-dichlorophenyl)ethyl]piperidin-4-yl]methoxy]-2-fluoro-5-methylbenzamide (PubChem CID 126732900) has the molecular formula C26H31Cl2FN2O4S and a molecular weight of 557.52 g/mol. Its IUPAC name is N-(cyclopropylmethylsulfonyl)-4-[[1-[(1S)-1-(3,5-dichlorophenyl)ethyl]piperidin-4-yl]methoxy]-2-fluoro-5-methylbenzamide.

Molecular Properties

Compound NameN-(cyclopropylmethylsulfonyl)-4-[[1-[(1S)-1-(3,5-dichlorophenyl)ethyl]piperidin-4-yl]methoxy]-2-fluoro-5-methylbenzamide
PubChem CID126732900
Molecular FormulaC26H31Cl2FN2O4S
Molecular Weight557.52 g/mol
Exact Mass556.14
IUPAC NameN-(cyclopropylmethylsulfonyl)-4-[[1-[(1S)-1-(3,5-dichlorophenyl)ethyl]piperidin-4-yl]methoxy]-2-fluoro-5-methylbenzamide
SMILESCc1cc(C(=O)NS(=O)(=O)CC2CC2)c(F)cc1OCC1CCN([C@@H](C)c2cc(Cl)cc(Cl)c2)CC1
InChIInChI=1S/C26H31Cl2FN2O4S/c1-16-9-23(26(32)30-36(33,34)15-19-3-4-19)24(29)13-25(16)35-14-18-5-7-31(8-6-18)17(2)20-10-21(27)12-22(28)11-20/h9-13,17-19H,3-8,14-15H2,1-2H3,(H,30,32)/t17-/m0/s1
InChIKeyHDGKCLZBQVZSMB-KRWDZBQOSA-N
XLogP5.76
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.52
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-(cyclopropylmethylsulfonyl)-4-[[1-[(1S)-1-(3,5-dichlorophenyl)ethyl]piperidin-4-yl]methoxy]-2-fluoro-5-methylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[[1-[1-(3,5-dichlorophenyl)ethyl]piperidin-4-yl]methoxy]-2-fluoro-5-methyl-N-methylsulfonylbenzamide
CID 126715177
N-cyclopropylsulfonyl-4-[[1-[1-(3,5-dichlorophenyl)ethyl]piperidin-4-yl]methoxy]-2-fluoro-5-methylbenzamide
CID 118110982
5-cyclopropyl-N-cyclopropylsulfonyl-4-[[1-[1-(3,5-dichlorophenyl)ethyl]piperidin-4-yl]methoxy]-2-fluorobenzamide
CID 118110907
methyl 5-cyclopropyl-4-[[1-[1-(3,5-dichlorophenyl)ethyl]piperidin-4-yl]methoxy]-2-fluorobenzoate
CID 118110470
5-cyclopropyl-4-[[1-[(1S)-1-(3,5-dichlorophenyl)-2-hydroxyethyl]piperidin-4-yl]methoxy]-2-fluoro-N-methylsulfonylbenzamide
CID 118111342
4-[[1-[1-(3-chloro-5-fluorophenyl)ethyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfinylbenzamide
CID 144850827
5-cyclopropyl-4-[[1-[1-(3,5-dichloro-2-fluorophenyl)ethyl]piperidin-4-yl]methoxy]-2-fluoro-N-methylsulfonylbenzamide
CID 118110865
N-[5-chloro-4-[[1-[1-(3,5-dichlorophenyl)ethyl]piperidin-4-yl]methoxy]-2-fluorophenyl]-2,2,2-trifluoro-N-methylsulfonylacetamide
CID 118353824
5-cyclopropyl-N-cyclopropylsulfonyl-4-[[1-[1-(3,5-dichlorophenyl)-2-methoxyethyl]piperidin-4-yl]methoxy]-2-fluorobenzamide
CID 118110701
[[5-chloro-4-[[1-[(1R)-1-(3,5-dichlorophenyl)ethyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl]-methylsulfonylamino] 2,2,2-trifluoroacetate
CID 141450957
[5-cyclopropyl-4-[[1-[(1S)-1-(3,5-dichlorophenyl)ethyl]piperidin-4-yl]methoxy]-2-fluorophenyl]-[(1R,2R)-2-methylcyclopentyl]methanone
CID 166761416
5-cyclopropyl-4-[[(5R)-8-[(1R)-1-(3,5-dichlorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]methoxy]-2-fluoro-N-methylsulfonylbenzamide
CID 144850234

Frequently Asked Questions

What is the IUPAC name of N-(cyclopropylmethylsulfonyl)-4-[[1-[(1S)-1-(3,5-dichlorophenyl)ethyl]piperidin-4-yl]methoxy]-2-fluoro-5-methylbenzamide?
The IUPAC name of N-(cyclopropylmethylsulfonyl)-4-[[1-[(1S)-1-(3,5-dichlorophenyl)ethyl]piperidin-4-yl]methoxy]-2-fluoro-5-methylbenzamide (CID 126732900) is N-(cyclopropylmethylsulfonyl)-4-[[1-[(1S)-1-(3,5-dichlorophenyl)ethyl]piperidin-4-yl]methoxy]-2-fluoro-5-methylbenzamide.
What is the SMILES notation for N-(cyclopropylmethylsulfonyl)-4-[[1-[(1S)-1-(3,5-dichlorophenyl)ethyl]piperidin-4-yl]methoxy]-2-fluoro-5-methylbenzamide?
The canonical SMILES for N-(cyclopropylmethylsulfonyl)-4-[[1-[(1S)-1-(3,5-dichlorophenyl)ethyl]piperidin-4-yl]methoxy]-2-fluoro-5-methylbenzamide is Cc1cc(C(=O)NS(=O)(=O)CC2CC2)c(F)cc1OCC1CCN([C@@H](C)c2cc(Cl)cc(Cl)c2)CC1.
What is the InChIKey of N-(cyclopropylmethylsulfonyl)-4-[[1-[(1S)-1-(3,5-dichlorophenyl)ethyl]piperidin-4-yl]methoxy]-2-fluoro-5-methylbenzamide?
The InChIKey is HDGKCLZBQVZSMB-KRWDZBQOSA-N. The full InChI is InChI=1S/C26H31Cl2FN2O4S/c1-16-9-23(26(32)30-36(33,34)15-19-3-4-19)24(29)13-25(16)35-14-18-5-7-31(8-6-18)17(2)20-10-21(27)12-22(28)11-20/h9-13,17-19H,3-8,14-15H2,1-2H3,(H,30,32)/t17-/m0/s1.
What are the key properties of N-(cyclopropylmethylsulfonyl)-4-[[1-[(1S)-1-(3,5-dichlorophenyl)ethyl]piperidin-4-yl]methoxy]-2-fluoro-5-methylbenzamide?
N-(cyclopropylmethylsulfonyl)-4-[[1-[(1S)-1-(3,5-dichlorophenyl)ethyl]piperidin-4-yl]methoxy]-2-fluoro-5-methylbenzamide has a molecular weight of 557.52 g/mol, XLogP of 5.76, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclopropylmethylsulfonyl)-4-[[1-[(1S)-1-(3,5-dichlorophenyl)ethyl]piperidin-4-yl]methoxy]-2-fluoro-5-methylbenzamide is sourced from PubChem (CID 126732900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).