N-(5-chloro-2-methylphenyl)-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]acetamide

C19H21ClN4O5S — CID 2655862

IUPACN-(5-chloro-2-methylphenyl)-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]acetamide
SMILESCc1ccc(Cl)cc1NC(=O)CN1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C19H21ClN4O5S/c1-14-6-7-15(20)12-16(14)21-19(25)13-22-8-10-23(11-9-22)30(28,29)18-5-3-2-4-17(18)24(26)27/h2-7,12H,8-11,13H2,1H3,(H,21,25)
InChIKeyGGNFDMMQNQBAMD-UHFFFAOYSA-N
MW452.92 g/mol
LogP2.50
Rot. Bonds6

About N-(5-chloro-2-methylphenyl)-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]acetamide

N-(5-chloro-2-methylphenyl)-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]acetamide (PubChem CID 2655862) has the molecular formula C19H21ClN4O5S and a molecular weight of 452.92 g/mol. Its IUPAC name is N-(5-chloro-2-methylphenyl)-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-(5-chloro-2-methylphenyl)-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]acetamide
PubChem CID2655862
Molecular FormulaC19H21ClN4O5S
Molecular Weight452.92 g/mol
Exact Mass452.09
IUPAC NameN-(5-chloro-2-methylphenyl)-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]acetamide
SMILESCc1ccc(Cl)cc1NC(=O)CN1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C19H21ClN4O5S/c1-14-6-7-15(20)12-16(14)21-19(25)13-22-8-10-23(11-9-22)30(28,29)18-5-3-2-4-17(18)24(26)27/h2-7,12H,8-11,13H2,1H3,(H,21,25)
InChIKeyGGNFDMMQNQBAMD-UHFFFAOYSA-N
XLogP2.50
TPSA112.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.92
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(2-chlorophenyl)-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]acetamide
CID 2086351
N-(2-fluorophenyl)-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]acetamide
CID 2655894
2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-N-(2-methyl-5-nitrophenyl)acetamide
CID 2655662
2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-N-(2-phenylphenyl)acetamide
CID 2655902
2-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-N-(2-methyl-3-nitrophenyl)acetamide
CID 27185929
2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-N-(2-methyl-5-nitrophenyl)acetamide
CID 2655724
2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-N-(2-methylphenyl)acetamide
CID 8743992
2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-N-pentylacetamide
CID 8687826
2-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]-N-(4-methyl-3-nitrophenyl)acetamide
CID 46802186
2-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-N-(2,4-dimethylphenyl)acetamide
CID 9391486
N-(4-chloro-2-nitrophenyl)-2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]acetamide
CID 46809826
N-(3-cyanothiophen-2-yl)-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]acetamide
CID 2500298

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-methylphenyl)-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]acetamide?
The IUPAC name of N-(5-chloro-2-methylphenyl)-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]acetamide (CID 2655862) is N-(5-chloro-2-methylphenyl)-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]acetamide.
What is the SMILES notation for N-(5-chloro-2-methylphenyl)-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]acetamide?
The canonical SMILES for N-(5-chloro-2-methylphenyl)-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]acetamide is Cc1ccc(Cl)cc1NC(=O)CN1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1.
What is the InChIKey of N-(5-chloro-2-methylphenyl)-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]acetamide?
The InChIKey is GGNFDMMQNQBAMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN4O5S/c1-14-6-7-15(20)12-16(14)21-19(25)13-22-8-10-23(11-9-22)30(28,29)18-5-3-2-4-17(18)24(26)27/h2-7,12H,8-11,13H2,1H3,(H,21,25).
What are the key properties of N-(5-chloro-2-methylphenyl)-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]acetamide?
N-(5-chloro-2-methylphenyl)-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]acetamide has a molecular weight of 452.92 g/mol, XLogP of 2.50, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-methylphenyl)-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]acetamide is sourced from PubChem (CID 2655862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).