N-(2,2-dimethoxyethyl)-5-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-2-(4-fluorophenyl)sulfanylbenzamide

C24H31FN2O5S2 — CID 92695074

IUPACN-(2,2-dimethoxyethyl)-5-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-2-(4-fluorophenyl)sulfanylbenzamide
SMILESCOC(CNC(=O)c1cc(S(=O)(=O)N2C[C@@H](C)C[C@H](C)C2)ccc1Sc1ccc(F)cc1)OC
InChIInChI=1S/C24H31FN2O5S2/c1-16-11-17(2)15-27(14-16)34(29,30)20-9-10-22(33-19-7-5-18(25)6-8-19)21(12-20)24(28)26-13-23(31-3)32-4/h5-10,12,16-17,23H,11,13-15H2,1-4H3,(H,26,28)/t16-,17-/m0/s1
InChIKeyIMJXPIWZVCTFBU-IRXDYDNUSA-N
MW510.65 g/mol
LogP3.99
Rot. Bonds9

About N-(2,2-dimethoxyethyl)-5-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-2-(4-fluorophenyl)sulfanylbenzamide

N-(2,2-dimethoxyethyl)-5-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-2-(4-fluorophenyl)sulfanylbenzamide (PubChem CID 92695074) has the molecular formula C24H31FN2O5S2 and a molecular weight of 510.65 g/mol. Its IUPAC name is N-(2,2-dimethoxyethyl)-5-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-2-(4-fluorophenyl)sulfanylbenzamide.

Molecular Properties

Compound NameN-(2,2-dimethoxyethyl)-5-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-2-(4-fluorophenyl)sulfanylbenzamide
PubChem CID92695074
Molecular FormulaC24H31FN2O5S2
Molecular Weight510.65 g/mol
Exact Mass510.17
IUPAC NameN-(2,2-dimethoxyethyl)-5-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-2-(4-fluorophenyl)sulfanylbenzamide
SMILESCOC(CNC(=O)c1cc(S(=O)(=O)N2C[C@@H](C)C[C@H](C)C2)ccc1Sc1ccc(F)cc1)OC
InChIInChI=1S/C24H31FN2O5S2/c1-16-11-17(2)15-27(14-16)34(29,30)20-9-10-22(33-19-7-5-18(25)6-8-19)21(12-20)24(28)26-13-23(31-3)32-4/h5-10,12,16-17,23H,11,13-15H2,1-4H3,(H,26,28)/t16-,17-/m0/s1
InChIKeyIMJXPIWZVCTFBU-IRXDYDNUSA-N
XLogP3.99
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.65
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-(3,5-dimethylpiperidin-1-yl)sulfonyl-2-(4-fluorophenyl)sulfanyl-N-[(4-methylphenyl)methyl]benzamide
CID 4575962
2-(4-bromophenyl)sulfanyl-5-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-heptylbenzamide
CID 98362955
2-(4-bromophenyl)sulfanyl-5-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(3-morpholin-4-ylpropyl)benzamide
CID 92907011
2-(3-chlorophenyl)sulfanyl-5-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-[(4-methylphenyl)methyl]benzamide
CID 4575963
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-fluorophenyl)sulfanyl-5-morpholin-4-ylsulfonylbenzamide
CID 6617043
(3R,5R)-1-(4-fluorophenyl)sulfonyl-3,5-dimethylpiperidine
CID 755984
N'-[4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoyl]-4-fluorobenzohydrazide
CID 18271490
4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-[(4-fluorophenyl)methyl]benzamide
CID 7925561
N-cycloheptyl-2-(4-fluorophenyl)sulfanyl-5-morpholin-4-ylsulfonylbenzamide
CID 3318997
4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(4-fluorophenyl)benzamide
CID 2634767
4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(4-fluorophenyl)benzamide
CID 4113027
N-[4-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-2,5-difluorobenzamide
CID 43030164

Frequently Asked Questions

What is the IUPAC name of N-(2,2-dimethoxyethyl)-5-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-2-(4-fluorophenyl)sulfanylbenzamide?
The IUPAC name of N-(2,2-dimethoxyethyl)-5-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-2-(4-fluorophenyl)sulfanylbenzamide (CID 92695074) is N-(2,2-dimethoxyethyl)-5-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-2-(4-fluorophenyl)sulfanylbenzamide.
What is the SMILES notation for N-(2,2-dimethoxyethyl)-5-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-2-(4-fluorophenyl)sulfanylbenzamide?
The canonical SMILES for N-(2,2-dimethoxyethyl)-5-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-2-(4-fluorophenyl)sulfanylbenzamide is COC(CNC(=O)c1cc(S(=O)(=O)N2C[C@@H](C)C[C@H](C)C2)ccc1Sc1ccc(F)cc1)OC.
What is the InChIKey of N-(2,2-dimethoxyethyl)-5-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-2-(4-fluorophenyl)sulfanylbenzamide?
The InChIKey is IMJXPIWZVCTFBU-IRXDYDNUSA-N. The full InChI is InChI=1S/C24H31FN2O5S2/c1-16-11-17(2)15-27(14-16)34(29,30)20-9-10-22(33-19-7-5-18(25)6-8-19)21(12-20)24(28)26-13-23(31-3)32-4/h5-10,12,16-17,23H,11,13-15H2,1-4H3,(H,26,28)/t16-,17-/m0/s1.
What are the key properties of N-(2,2-dimethoxyethyl)-5-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-2-(4-fluorophenyl)sulfanylbenzamide?
N-(2,2-dimethoxyethyl)-5-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-2-(4-fluorophenyl)sulfanylbenzamide has a molecular weight of 510.65 g/mol, XLogP of 3.99, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-dimethoxyethyl)-5-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-2-(4-fluorophenyl)sulfanylbenzamide is sourced from PubChem (CID 92695074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).