N-[(4-chlorophenyl)methyl]-2-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]acetamide

C17H19Cl2N3O3S2 — CID 2472422

IUPACN-[(4-chlorophenyl)methyl]-2-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]acetamide
SMILESO=C(CN1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1)NCc1ccc(Cl)cc1
InChIInChI=1S/C17H19Cl2N3O3S2/c18-14-3-1-13(2-4-14)11-20-16(23)12-21-7-9-22(10-8-21)27(24,25)17-6-5-15(19)26-17/h1-6H,7-12H2,(H,20,23)
InChIKeyBZAXRXGZDUKFCA-UHFFFAOYSA-N
MW448.40 g/mol
LogP2.68
Rot. Bonds6

About N-[(4-chlorophenyl)methyl]-2-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]acetamide

N-[(4-chlorophenyl)methyl]-2-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]acetamide (PubChem CID 2472422) has the molecular formula C17H19Cl2N3O3S2 and a molecular weight of 448.40 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-2-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-2-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]acetamide
PubChem CID2472422
Molecular FormulaC17H19Cl2N3O3S2
Molecular Weight448.40 g/mol
Exact Mass447.02
IUPAC NameN-[(4-chlorophenyl)methyl]-2-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]acetamide
SMILESO=C(CN1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1)NCc1ccc(Cl)cc1
InChIInChI=1S/C17H19Cl2N3O3S2/c18-14-3-1-13(2-4-14)11-20-16(23)12-21-7-9-22(10-8-21)27(24,25)17-6-5-15(19)26-17/h1-6H,7-12H2,(H,20,23)
InChIKeyBZAXRXGZDUKFCA-UHFFFAOYSA-N
XLogP2.68
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.40
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-2-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]acetamide?
The IUPAC name of N-[(4-chlorophenyl)methyl]-2-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]acetamide (CID 2472422) is N-[(4-chlorophenyl)methyl]-2-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]acetamide.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-2-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]acetamide?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-2-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]acetamide is O=C(CN1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1)NCc1ccc(Cl)cc1.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-2-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]acetamide?
The InChIKey is BZAXRXGZDUKFCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19Cl2N3O3S2/c18-14-3-1-13(2-4-14)11-20-16(23)12-21-7-9-22(10-8-21)27(24,25)17-6-5-15(19)26-17/h1-6H,7-12H2,(H,20,23).
What are the key properties of N-[(4-chlorophenyl)methyl]-2-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]acetamide?
N-[(4-chlorophenyl)methyl]-2-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]acetamide has a molecular weight of 448.40 g/mol, XLogP of 2.68, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-2-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]acetamide is sourced from PubChem (CID 2472422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).