N-[(5-chloro-2-ethylsulfonylphenyl)methyl]-3-[4-(1-hydroxyethylamino)piperidin-1-yl]-5-(trifluoromethoxy)benzamide

C24H29ClF3N3O5S — CID 134548576

IUPACN-[(5-chloro-2-ethylsulfonylphenyl)methyl]-3-[4-(1-hydroxyethylamino)piperidin-1-yl]-5-(trifluoromethoxy)benzamide
SMILESCCS(=O)(=O)c1ccc(Cl)cc1CNC(=O)c1cc(OC(F)(F)F)cc(N2CCC(NC(C)O)CC2)c1
InChIInChI=1S/C24H29ClF3N3O5S/c1-3-37(34,35)22-5-4-18(25)10-17(22)14-29-23(33)16-11-20(13-21(12-16)36-24(26,27)28)31-8-6-19(7-9-31)30-15(2)32/h4-5,10-13,15,19,30,32H,3,6-9,14H2,1-2H3,(H,29,33)
InChIKeyNHWMCEDBPFPRCS-UHFFFAOYSA-N
MW564.03 g/mol
LogP3.86
Rot. Bonds9

About N-[(5-chloro-2-ethylsulfonylphenyl)methyl]-3-[4-(1-hydroxyethylamino)piperidin-1-yl]-5-(trifluoromethoxy)benzamide

N-[(5-chloro-2-ethylsulfonylphenyl)methyl]-3-[4-(1-hydroxyethylamino)piperidin-1-yl]-5-(trifluoromethoxy)benzamide (PubChem CID 134548576) has the molecular formula C24H29ClF3N3O5S and a molecular weight of 564.03 g/mol. Its IUPAC name is N-[(5-chloro-2-ethylsulfonylphenyl)methyl]-3-[4-(1-hydroxyethylamino)piperidin-1-yl]-5-(trifluoromethoxy)benzamide.

Molecular Properties

Compound NameN-[(5-chloro-2-ethylsulfonylphenyl)methyl]-3-[4-(1-hydroxyethylamino)piperidin-1-yl]-5-(trifluoromethoxy)benzamide
PubChem CID134548576
Molecular FormulaC24H29ClF3N3O5S
Molecular Weight564.03 g/mol
Exact Mass563.15
IUPAC NameN-[(5-chloro-2-ethylsulfonylphenyl)methyl]-3-[4-(1-hydroxyethylamino)piperidin-1-yl]-5-(trifluoromethoxy)benzamide
SMILESCCS(=O)(=O)c1ccc(Cl)cc1CNC(=O)c1cc(OC(F)(F)F)cc(N2CCC(NC(C)O)CC2)c1
InChIInChI=1S/C24H29ClF3N3O5S/c1-3-37(34,35)22-5-4-18(25)10-17(22)14-29-23(33)16-11-20(13-21(12-16)36-24(26,27)28)31-8-6-19(7-9-31)30-15(2)32/h4-5,10-13,15,19,30,32H,3,6-9,14H2,1-2H3,(H,29,33)
InChIKeyNHWMCEDBPFPRCS-UHFFFAOYSA-N
XLogP3.86
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.03
LogP ≤ 53.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3-(3-acetamidopyrrolidin-1-yl)-N-[(5-chloro-2-ethylsulfanylphenyl)methyl]-5-(trifluoromethoxy)benzamide
CID 134548782
N-[(5-chloro-2-ethylsulfonylphenyl)methyl]-3-fluoro-4-[(1-methylpiperidin-4-yl)methyl]benzamide
CID 134548597
3-bromo-N-[(5-chloro-2-ethylsulfonylphenyl)methyl]-4-[[(3S)-3-(methylamino)pyrrolidin-1-yl]methyl]-5-(1,2,2-trifluoroethyl)benzamide
CID 118107396
N-[(5-chloro-2-ethylsulfanylphenyl)methyl]-3-(4-propan-2-ylpiperazin-1-yl)-5-(trifluoromethyl)benzamide
CID 134548583
N-[(5-chloro-2-ethylsulfanylphenyl)methyl]-3-piperazin-1-yl-5-(trifluoromethyl)benzamide
CID 134548383
N-(2-aminoethyl)-1-[[2-chloro-4-[(5-chloro-2-ethylsulfonylphenyl)methylcarbamoyl]-6-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide
CID 140795309
4-[[(3R)-3-(acetamidomethyl)pyrrolidin-1-yl]methyl]-N-[(5-chloro-2-ethylsulfonylphenyl)methyl]-3-fluorobenzamide
CID 130177481
1-[(3S)-1-[[2-chloro-4-[(5-chloro-2-ethylsulfonylphenyl)methylcarbamoyl]-6-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]piperidine-4-carboxamide
CID 134538110
3,5-dibromo-N-[(5-chloro-2-ethylsulfonylphenyl)methyl]-4-[2-[4-(oxan-4-yl)piperazin-1-yl]ethyl]benzamide
CID 163848752
N-[(5-chloro-2-ethylsulfonylphenyl)methyl]-2-ethyl-4-methyl-1,3-oxazole-5-carboxamide
CID 162234705
3-chloro-N-[(5-chloro-2-ethylsulfinylphenyl)methyl]-4-[[(3S)-3-iodopiperidin-1-yl]methyl]-5-(trifluoromethoxy)benzamide
CID 134548534
1-[4-[(5-chloro-2-fluorophenyl)methylamino]piperidin-1-yl]-2-methylpropan-1-one
CID 115761707

Frequently Asked Questions

What is the IUPAC name of N-[(5-chloro-2-ethylsulfonylphenyl)methyl]-3-[4-(1-hydroxyethylamino)piperidin-1-yl]-5-(trifluoromethoxy)benzamide?
The IUPAC name of N-[(5-chloro-2-ethylsulfonylphenyl)methyl]-3-[4-(1-hydroxyethylamino)piperidin-1-yl]-5-(trifluoromethoxy)benzamide (CID 134548576) is N-[(5-chloro-2-ethylsulfonylphenyl)methyl]-3-[4-(1-hydroxyethylamino)piperidin-1-yl]-5-(trifluoromethoxy)benzamide.
What is the SMILES notation for N-[(5-chloro-2-ethylsulfonylphenyl)methyl]-3-[4-(1-hydroxyethylamino)piperidin-1-yl]-5-(trifluoromethoxy)benzamide?
The canonical SMILES for N-[(5-chloro-2-ethylsulfonylphenyl)methyl]-3-[4-(1-hydroxyethylamino)piperidin-1-yl]-5-(trifluoromethoxy)benzamide is CCS(=O)(=O)c1ccc(Cl)cc1CNC(=O)c1cc(OC(F)(F)F)cc(N2CCC(NC(C)O)CC2)c1.
What is the InChIKey of N-[(5-chloro-2-ethylsulfonylphenyl)methyl]-3-[4-(1-hydroxyethylamino)piperidin-1-yl]-5-(trifluoromethoxy)benzamide?
The InChIKey is NHWMCEDBPFPRCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClF3N3O5S/c1-3-37(34,35)22-5-4-18(25)10-17(22)14-29-23(33)16-11-20(13-21(12-16)36-24(26,27)28)31-8-6-19(7-9-31)30-15(2)32/h4-5,10-13,15,19,30,32H,3,6-9,14H2,1-2H3,(H,29,33).
What are the key properties of N-[(5-chloro-2-ethylsulfonylphenyl)methyl]-3-[4-(1-hydroxyethylamino)piperidin-1-yl]-5-(trifluoromethoxy)benzamide?
N-[(5-chloro-2-ethylsulfonylphenyl)methyl]-3-[4-(1-hydroxyethylamino)piperidin-1-yl]-5-(trifluoromethoxy)benzamide has a molecular weight of 564.03 g/mol, XLogP of 3.86, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chloro-2-ethylsulfonylphenyl)methyl]-3-[4-(1-hydroxyethylamino)piperidin-1-yl]-5-(trifluoromethoxy)benzamide is sourced from PubChem (CID 134548576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).