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

C26H31N3O6S2 — CID 98104599

IUPAC2-[[4-[(2S)-2-ethylpiperidin-1-yl]sulfonylphenyl]sulfonyl-(furan-2-ylmethyl)amino]-N-phenylacetamide
SMILESCC[C@H]1CCCCN1S(=O)(=O)c1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2)Cc2ccco2)cc1
InChIInChI=1S/C26H31N3O6S2/c1-2-22-11-6-7-17-29(22)37(33,34)25-15-13-24(14-16-25)36(31,32)28(19-23-12-8-18-35-23)20-26(30)27-21-9-4-3-5-10-21/h3-5,8-10,12-16,18,22H,2,6-7,11,17,19-20H2,1H3,(H,27,30)/t22-/m0/s1
InChIKeyJHSZACKUWGXDNL-QFIPXVFZSA-N
MW545.68 g/mol
LogP4.06
Rot. Bonds10

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

2-[[4-[(2S)-2-ethylpiperidin-1-yl]sulfonylphenyl]sulfonyl-(furan-2-ylmethyl)amino]-N-phenylacetamide (PubChem CID 98104599) has the molecular formula C26H31N3O6S2 and a molecular weight of 545.68 g/mol. Its IUPAC name is 2-[[4-[(2S)-2-ethylpiperidin-1-yl]sulfonylphenyl]sulfonyl-(furan-2-ylmethyl)amino]-N-phenylacetamide.

Molecular Properties

Compound Name2-[[4-[(2S)-2-ethylpiperidin-1-yl]sulfonylphenyl]sulfonyl-(furan-2-ylmethyl)amino]-N-phenylacetamide
PubChem CID98104599
Molecular FormulaC26H31N3O6S2
Molecular Weight545.68 g/mol
Exact Mass545.17
IUPAC Name2-[[4-[(2S)-2-ethylpiperidin-1-yl]sulfonylphenyl]sulfonyl-(furan-2-ylmethyl)amino]-N-phenylacetamide
SMILESCC[C@H]1CCCCN1S(=O)(=O)c1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2)Cc2ccco2)cc1
InChIInChI=1S/C26H31N3O6S2/c1-2-22-11-6-7-17-29(22)37(33,34)25-15-13-24(14-16-25)36(31,32)28(19-23-12-8-18-35-23)20-26(30)27-21-9-4-3-5-10-21/h3-5,8-10,12-16,18,22H,2,6-7,11,17,19-20H2,1H3,(H,27,30)/t22-/m0/s1
InChIKeyJHSZACKUWGXDNL-QFIPXVFZSA-N
XLogP4.06
TPSA117.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.68
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[4-[(2S)-2-ethylpiperidin-1-yl]sulfonylphenyl]sulfonyl-[(4-fluorophenyl)methyl]amino]-N-phenylacetamide
CID 98104560
2-[furan-2-ylmethyl-(4-pyrrolidin-1-ylsulfonylphenyl)sulfonylamino]-N-phenylacetamide
CID 3202218
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-[furan-2-ylmethyl-[(3S)-3-methylpiperidin-1-yl]sulfonylamino]-N-phenylacetamide
CID 35317281
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-[cyclopentyl-[4-(2-methylpiperidin-1-yl)sulfonylphenyl]sulfonylamino]-N-phenylacetamide
CID 3202258
N-benzyl-4-(2-ethylpiperidin-1-yl)sulfonyl-N-methylbenzenesulfonamide
CID 23909328
N-(4-tert-butylphenyl)-2-[furan-2-ylmethyl-(4-methylphenyl)sulfonylamino]acetamide
CID 2415373
methyl N-[4-[(2R)-2-ethylpiperidin-1-yl]sulfonylphenyl]carbamate
CID 40635393
2-[(4-ethoxyphenyl)sulfonyl-(furan-2-ylmethyl)amino]-N-(3-methylphenyl)acetamide
CID 29282284

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(2S)-2-ethylpiperidin-1-yl]sulfonylphenyl]sulfonyl-(furan-2-ylmethyl)amino]-N-phenylacetamide?
The IUPAC name of 2-[[4-[(2S)-2-ethylpiperidin-1-yl]sulfonylphenyl]sulfonyl-(furan-2-ylmethyl)amino]-N-phenylacetamide (CID 98104599) is 2-[[4-[(2S)-2-ethylpiperidin-1-yl]sulfonylphenyl]sulfonyl-(furan-2-ylmethyl)amino]-N-phenylacetamide.
What is the SMILES notation for 2-[[4-[(2S)-2-ethylpiperidin-1-yl]sulfonylphenyl]sulfonyl-(furan-2-ylmethyl)amino]-N-phenylacetamide?
The canonical SMILES for 2-[[4-[(2S)-2-ethylpiperidin-1-yl]sulfonylphenyl]sulfonyl-(furan-2-ylmethyl)amino]-N-phenylacetamide is CC[C@H]1CCCCN1S(=O)(=O)c1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2)Cc2ccco2)cc1.
What is the InChIKey of 2-[[4-[(2S)-2-ethylpiperidin-1-yl]sulfonylphenyl]sulfonyl-(furan-2-ylmethyl)amino]-N-phenylacetamide?
The InChIKey is JHSZACKUWGXDNL-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H31N3O6S2/c1-2-22-11-6-7-17-29(22)37(33,34)25-15-13-24(14-16-25)36(31,32)28(19-23-12-8-18-35-23)20-26(30)27-21-9-4-3-5-10-21/h3-5,8-10,12-16,18,22H,2,6-7,11,17,19-20H2,1H3,(H,27,30)/t22-/m0/s1.
What are the key properties of 2-[[4-[(2S)-2-ethylpiperidin-1-yl]sulfonylphenyl]sulfonyl-(furan-2-ylmethyl)amino]-N-phenylacetamide?
2-[[4-[(2S)-2-ethylpiperidin-1-yl]sulfonylphenyl]sulfonyl-(furan-2-ylmethyl)amino]-N-phenylacetamide has a molecular weight of 545.68 g/mol, XLogP of 4.06, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(2S)-2-ethylpiperidin-1-yl]sulfonylphenyl]sulfonyl-(furan-2-ylmethyl)amino]-N-phenylacetamide is sourced from PubChem (CID 98104599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).