N-(5-chloro-2-methylphenyl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)acetamide

C17H20ClN3O3S2 — CID 2162493

IUPACN-(5-chloro-2-methylphenyl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)acetamide
SMILESCc1ccc(Cl)cc1NC(=O)CN1CCN(S(=O)(=O)c2cccs2)CC1
InChIInChI=1S/C17H20ClN3O3S2/c1-13-4-5-14(18)11-15(13)19-16(22)12-20-6-8-21(9-7-20)26(23,24)17-3-2-10-25-17/h2-5,10-11H,6-9,12H2,1H3,(H,19,22)
InChIKeyXPWBBEMNOBHQEX-UHFFFAOYSA-N
MW413.95 g/mol
LogP2.65
Rot. Bonds5

About N-(5-chloro-2-methylphenyl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)acetamide

N-(5-chloro-2-methylphenyl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)acetamide (PubChem CID 2162493) has the molecular formula C17H20ClN3O3S2 and a molecular weight of 413.95 g/mol. Its IUPAC name is N-(5-chloro-2-methylphenyl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)acetamide.

Molecular Properties

Compound NameN-(5-chloro-2-methylphenyl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)acetamide
PubChem CID2162493
Molecular FormulaC17H20ClN3O3S2
Molecular Weight413.95 g/mol
Exact Mass413.06
IUPAC NameN-(5-chloro-2-methylphenyl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)acetamide
SMILESCc1ccc(Cl)cc1NC(=O)CN1CCN(S(=O)(=O)c2cccs2)CC1
InChIInChI=1S/C17H20ClN3O3S2/c1-13-4-5-14(18)11-15(13)19-16(22)12-20-6-8-21(9-7-20)26(23,24)17-3-2-10-25-17/h2-5,10-11H,6-9,12H2,1H3,(H,19,22)
InChIKeyXPWBBEMNOBHQEX-UHFFFAOYSA-N
XLogP2.65
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.95
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-methylphenyl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)acetamide?
The IUPAC name of N-(5-chloro-2-methylphenyl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)acetamide (CID 2162493) is N-(5-chloro-2-methylphenyl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)acetamide.
What is the SMILES notation for N-(5-chloro-2-methylphenyl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)acetamide?
The canonical SMILES for N-(5-chloro-2-methylphenyl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)acetamide is Cc1ccc(Cl)cc1NC(=O)CN1CCN(S(=O)(=O)c2cccs2)CC1.
What is the InChIKey of N-(5-chloro-2-methylphenyl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)acetamide?
The InChIKey is XPWBBEMNOBHQEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN3O3S2/c1-13-4-5-14(18)11-15(13)19-16(22)12-20-6-8-21(9-7-20)26(23,24)17-3-2-10-25-17/h2-5,10-11H,6-9,12H2,1H3,(H,19,22).
What are the key properties of N-(5-chloro-2-methylphenyl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)acetamide?
N-(5-chloro-2-methylphenyl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)acetamide has a molecular weight of 413.95 g/mol, XLogP of 2.65, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-methylphenyl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)acetamide is sourced from PubChem (CID 2162493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).