2-[[4-(2-methylpiperidin-1-yl)sulfonylphenyl]sulfonyl-(thiophen-2-ylmethyl)amino]-N-phenylacetamide

C25H29N3O5S3 — CID 3202200

IUPAC2-[[4-(2-methylpiperidin-1-yl)sulfonylphenyl]sulfonyl-(thiophen-2-ylmethyl)amino]-N-phenylacetamide
SMILESCC1CCCCN1S(=O)(=O)c1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2)Cc2cccs2)cc1
InChIInChI=1S/C25H29N3O5S3/c1-20-8-5-6-16-28(20)36(32,33)24-14-12-23(13-15-24)35(30,31)27(18-22-11-7-17-34-22)19-25(29)26-21-9-3-2-4-10-21/h2-4,7,9-15,17,20H,5-6,8,16,18-19H2,1H3,(H,26,29)
InChIKeyCRDYTUQMSXFCOJ-UHFFFAOYSA-N
MW547.72 g/mol
LogP4.14
Rot. Bonds9

About 2-[[4-(2-methylpiperidin-1-yl)sulfonylphenyl]sulfonyl-(thiophen-2-ylmethyl)amino]-N-phenylacetamide

2-[[4-(2-methylpiperidin-1-yl)sulfonylphenyl]sulfonyl-(thiophen-2-ylmethyl)amino]-N-phenylacetamide (PubChem CID 3202200) has the molecular formula C25H29N3O5S3 and a molecular weight of 547.72 g/mol. Its IUPAC name is 2-[[4-(2-methylpiperidin-1-yl)sulfonylphenyl]sulfonyl-(thiophen-2-ylmethyl)amino]-N-phenylacetamide.

Molecular Properties

Compound Name2-[[4-(2-methylpiperidin-1-yl)sulfonylphenyl]sulfonyl-(thiophen-2-ylmethyl)amino]-N-phenylacetamide
PubChem CID3202200
Molecular FormulaC25H29N3O5S3
Molecular Weight547.72 g/mol
Exact Mass547.13
IUPAC Name2-[[4-(2-methylpiperidin-1-yl)sulfonylphenyl]sulfonyl-(thiophen-2-ylmethyl)amino]-N-phenylacetamide
SMILESCC1CCCCN1S(=O)(=O)c1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2)Cc2cccs2)cc1
InChIInChI=1S/C25H29N3O5S3/c1-20-8-5-6-16-28(20)36(32,33)24-14-12-23(13-15-24)35(30,31)27(18-22-11-7-17-34-22)19-25(29)26-21-9-3-2-4-10-21/h2-4,7,9-15,17,20H,5-6,8,16,18-19H2,1H3,(H,26,29)
InChIKeyCRDYTUQMSXFCOJ-UHFFFAOYSA-N
XLogP4.14
TPSA103.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.72
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-4-(2-chloroacetyl)-N-(4-fluorophenyl)-1-thiophen-3-ylsulfonylpiperazine-2-carboxamide
CID 169423205
N~2~-cyclohexyl-N~2~-(methylsulfonyl)-N~1~-[2-(phenylthio)phenyl]glycinamide
CID 2202359
4-(4-Methylsulfanyl-benzenesulfonyl)-3,4-dihydro-1H-quinoxalin-2-one
CID 6494066
N~1~-(3-Methylphenyl)-2-[methyl(2-thienylsulfonyl)amino]acetamide
CID 4318852
N-[4-(dipropylsulfamoyl)phenyl]-2-thiophen-2-ylacetamide
CID 2931351
(2S)-4-(2-chloroacetyl)-N-phenyl-1-thiophen-3-ylsulfonylpiperazine-2-carboxamide
CID 169423192
(2R)-4-(2-chloroacetyl)-N-phenyl-1-thiophen-3-ylsulfonylpiperazine-2-carboxamide
CID 169423195
N-{4-[(4-methyl-1-piperazinyl)sulfonyl]phenyl}-2-thiophenecarboxamide
CID 1094288
N-(4-piperidin-1-ylsulfonylphenyl)-2-thiophen-2-ylacetamide
CID 1305863
N-Phenyl-2-{[4-(piperidine-1-sulfonyl)-benzenesulfonyl]-thiophen-2-ylmethyl-amino}-acetamide
CID 1435696
Thiophene-2-carboxylic acid [4-(4-phenyl-piperazine-1-sulfonyl)-phenyl]-amide
CID 2215718
N-(4-sulfamoylphenyl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)acetamide
CID 2526433

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-methylpiperidin-1-yl)sulfonylphenyl]sulfonyl-(thiophen-2-ylmethyl)amino]-N-phenylacetamide?
The IUPAC name of 2-[[4-(2-methylpiperidin-1-yl)sulfonylphenyl]sulfonyl-(thiophen-2-ylmethyl)amino]-N-phenylacetamide (CID 3202200) is 2-[[4-(2-methylpiperidin-1-yl)sulfonylphenyl]sulfonyl-(thiophen-2-ylmethyl)amino]-N-phenylacetamide.
What is the SMILES notation for 2-[[4-(2-methylpiperidin-1-yl)sulfonylphenyl]sulfonyl-(thiophen-2-ylmethyl)amino]-N-phenylacetamide?
The canonical SMILES for 2-[[4-(2-methylpiperidin-1-yl)sulfonylphenyl]sulfonyl-(thiophen-2-ylmethyl)amino]-N-phenylacetamide is CC1CCCCN1S(=O)(=O)c1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2)Cc2cccs2)cc1.
What is the InChIKey of 2-[[4-(2-methylpiperidin-1-yl)sulfonylphenyl]sulfonyl-(thiophen-2-ylmethyl)amino]-N-phenylacetamide?
The InChIKey is CRDYTUQMSXFCOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O5S3/c1-20-8-5-6-16-28(20)36(32,33)24-14-12-23(13-15-24)35(30,31)27(18-22-11-7-17-34-22)19-25(29)26-21-9-3-2-4-10-21/h2-4,7,9-15,17,20H,5-6,8,16,18-19H2,1H3,(H,26,29).
What are the key properties of 2-[[4-(2-methylpiperidin-1-yl)sulfonylphenyl]sulfonyl-(thiophen-2-ylmethyl)amino]-N-phenylacetamide?
2-[[4-(2-methylpiperidin-1-yl)sulfonylphenyl]sulfonyl-(thiophen-2-ylmethyl)amino]-N-phenylacetamide has a molecular weight of 547.72 g/mol, XLogP of 4.14, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-methylpiperidin-1-yl)sulfonylphenyl]sulfonyl-(thiophen-2-ylmethyl)amino]-N-phenylacetamide is sourced from PubChem (CID 3202200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).