2-[[4-[(2S)-2-ethylpiperidin-1-yl]sulfonylphenyl]sulfonyl-[(4-fluorophenyl)methyl]amino]-N-phenylacetamide

C28H32FN3O5S2 — CID 98104560

IUPAC2-[[4-[(2S)-2-ethylpiperidin-1-yl]sulfonylphenyl]sulfonyl-[(4-fluorophenyl)methyl]amino]-N-phenylacetamide
SMILESCC[C@H]1CCCCN1S(=O)(=O)c1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2)Cc2ccc(F)cc2)cc1
InChIInChI=1S/C28H32FN3O5S2/c1-2-25-10-6-7-19-32(25)39(36,37)27-17-15-26(16-18-27)38(34,35)31(20-22-11-13-23(29)14-12-22)21-28(33)30-24-8-4-3-5-9-24/h3-5,8-9,11-18,25H,2,6-7,10,19-21H2,1H3,(H,30,33)/t25-/m0/s1
InChIKeyKEDDVNGOQOGWOG-VWLOTQADSA-N
MW573.71 g/mol
LogP4.61
Rot. Bonds10

About 2-[[4-[(2S)-2-ethylpiperidin-1-yl]sulfonylphenyl]sulfonyl-[(4-fluorophenyl)methyl]amino]-N-phenylacetamide

2-[[4-[(2S)-2-ethylpiperidin-1-yl]sulfonylphenyl]sulfonyl-[(4-fluorophenyl)methyl]amino]-N-phenylacetamide (PubChem CID 98104560) has the molecular formula C28H32FN3O5S2 and a molecular weight of 573.71 g/mol. Its IUPAC name is 2-[[4-[(2S)-2-ethylpiperidin-1-yl]sulfonylphenyl]sulfonyl-[(4-fluorophenyl)methyl]amino]-N-phenylacetamide.

Molecular Properties

Compound Name2-[[4-[(2S)-2-ethylpiperidin-1-yl]sulfonylphenyl]sulfonyl-[(4-fluorophenyl)methyl]amino]-N-phenylacetamide
PubChem CID98104560
Molecular FormulaC28H32FN3O5S2
Molecular Weight573.71 g/mol
Exact Mass573.18
IUPAC Name2-[[4-[(2S)-2-ethylpiperidin-1-yl]sulfonylphenyl]sulfonyl-[(4-fluorophenyl)methyl]amino]-N-phenylacetamide
SMILESCC[C@H]1CCCCN1S(=O)(=O)c1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2)Cc2ccc(F)cc2)cc1
InChIInChI=1S/C28H32FN3O5S2/c1-2-25-10-6-7-19-32(25)39(36,37)27-17-15-26(16-18-27)38(34,35)31(20-22-11-13-23(29)14-12-22)21-28(33)30-24-8-4-3-5-9-24/h3-5,8-9,11-18,25H,2,6-7,10,19-21H2,1H3,(H,30,33)/t25-/m0/s1
InChIKeyKEDDVNGOQOGWOG-VWLOTQADSA-N
XLogP4.61
TPSA103.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.71
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[4-[(2S)-2-ethylpiperidin-1-yl]sulfonylphenyl]sulfonyl-(furan-2-ylmethyl)amino]-N-phenylacetamide
CID 98104599
2-[[4-(diethylsulfamoyl)phenyl]sulfonyl-[(4-fluorophenyl)methyl]amino]-N-phenylacetamide
CID 1435666
2-[benzyl-(4-fluorophenyl)sulfonylamino]-N-phenylacetamide
CID 23913704
2-[[4-(cyclohexylsulfamoyl)phenyl]sulfonyl-[(4-fluorophenyl)methyl]amino]-N-phenylacetamide
CID 3202155
N-benzyl-4-(2-ethylpiperidin-1-yl)sulfonyl-N-methylbenzenesulfonamide
CID 23909328
N-(4-fluorophenyl)-2-[(2R)-1-(4-fluorophenyl)sulfonylpiperidin-2-yl]acetamide
CID 42065315
2-chloro-N-[4-[(2S)-2-ethylpiperidin-1-yl]sulfonylphenyl]acetamide
CID 28962638
N-[4-(2-ethylpiperidin-1-yl)sulfonylphenyl]-3-phenylbutanamide
CID 17256826
2-(4-ethylpiperazin-1-yl)-N-[4-(2-ethylpiperidin-1-yl)sulfonylphenyl]acetamide
CID 17066658
3-chloro-N-[4-(2-ethylpiperidin-1-yl)sulfonylphenyl]propanamide
CID 17147787
2-(2-chlorophenoxy)-N-[4-(2-ethylpiperidin-1-yl)sulfonylphenyl]acetamide
CID 4090474
3-(2-ethylpiperidin-1-yl)sulfonyl-N-(4-fluorophenyl)benzamide
CID 109065546

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(2S)-2-ethylpiperidin-1-yl]sulfonylphenyl]sulfonyl-[(4-fluorophenyl)methyl]amino]-N-phenylacetamide?
The IUPAC name of 2-[[4-[(2S)-2-ethylpiperidin-1-yl]sulfonylphenyl]sulfonyl-[(4-fluorophenyl)methyl]amino]-N-phenylacetamide (CID 98104560) is 2-[[4-[(2S)-2-ethylpiperidin-1-yl]sulfonylphenyl]sulfonyl-[(4-fluorophenyl)methyl]amino]-N-phenylacetamide.
What is the SMILES notation for 2-[[4-[(2S)-2-ethylpiperidin-1-yl]sulfonylphenyl]sulfonyl-[(4-fluorophenyl)methyl]amino]-N-phenylacetamide?
The canonical SMILES for 2-[[4-[(2S)-2-ethylpiperidin-1-yl]sulfonylphenyl]sulfonyl-[(4-fluorophenyl)methyl]amino]-N-phenylacetamide is CC[C@H]1CCCCN1S(=O)(=O)c1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2)Cc2ccc(F)cc2)cc1.
What is the InChIKey of 2-[[4-[(2S)-2-ethylpiperidin-1-yl]sulfonylphenyl]sulfonyl-[(4-fluorophenyl)methyl]amino]-N-phenylacetamide?
The InChIKey is KEDDVNGOQOGWOG-VWLOTQADSA-N. The full InChI is InChI=1S/C28H32FN3O5S2/c1-2-25-10-6-7-19-32(25)39(36,37)27-17-15-26(16-18-27)38(34,35)31(20-22-11-13-23(29)14-12-22)21-28(33)30-24-8-4-3-5-9-24/h3-5,8-9,11-18,25H,2,6-7,10,19-21H2,1H3,(H,30,33)/t25-/m0/s1.
What are the key properties of 2-[[4-[(2S)-2-ethylpiperidin-1-yl]sulfonylphenyl]sulfonyl-[(4-fluorophenyl)methyl]amino]-N-phenylacetamide?
2-[[4-[(2S)-2-ethylpiperidin-1-yl]sulfonylphenyl]sulfonyl-[(4-fluorophenyl)methyl]amino]-N-phenylacetamide has a molecular weight of 573.71 g/mol, XLogP of 4.61, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(2S)-2-ethylpiperidin-1-yl]sulfonylphenyl]sulfonyl-[(4-fluorophenyl)methyl]amino]-N-phenylacetamide is sourced from PubChem (CID 98104560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).