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

C19H21ClN4O5S — CID 2655662

IUPAC2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-N-(2-methyl-5-nitrophenyl)acetamide
SMILESCc1ccc([N+](=O)[O-])cc1NC(=O)CN1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C19H21ClN4O5S/c1-14-2-5-16(24(26)27)12-18(14)21-19(25)13-22-8-10-23(11-9-22)30(28,29)17-6-3-15(20)4-7-17/h2-7,12H,8-11,13H2,1H3,(H,21,25)
InChIKeyIWYRBWPRYIUOIF-UHFFFAOYSA-N
MW452.92 g/mol
LogP2.50
Rot. Bonds6

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

2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-N-(2-methyl-5-nitrophenyl)acetamide (PubChem CID 2655662) has the molecular formula C19H21ClN4O5S and a molecular weight of 452.92 g/mol. Its IUPAC name is 2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-N-(2-methyl-5-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-N-(2-methyl-5-nitrophenyl)acetamide
PubChem CID2655662
Molecular FormulaC19H21ClN4O5S
Molecular Weight452.92 g/mol
Exact Mass452.09
IUPAC Name2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-N-(2-methyl-5-nitrophenyl)acetamide
SMILESCc1ccc([N+](=O)[O-])cc1NC(=O)CN1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C19H21ClN4O5S/c1-14-2-5-16(24(26)27)12-18(14)21-19(25)13-22-8-10-23(11-9-22)30(28,29)17-6-3-15(20)4-7-17/h2-7,12H,8-11,13H2,1H3,(H,21,25)
InChIKeyIWYRBWPRYIUOIF-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

2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-N-(2-methoxy-5-nitrophenyl)acetamide
CID 4857549
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
N-(5-chloro-2-methylphenyl)-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]acetamide
CID 2655862
2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-N-(4-nitrophenyl)acetamide
CID 3929421
N-(2-chloro-5-nitrophenyl)-2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]acetamide
CID 2503371
2-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-N-(4-nitrophenyl)acetamide
CID 29156941
2-[4-(azepan-1-ylsulfonyl)anilino]-N-(2-methyl-5-nitrophenyl)acetamide
CID 24510824
2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-N-(4-methylphenyl)acetamide
CID 2685661
2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-(2-methyl-5-nitrophenyl)acetamide
CID 2655611
N-(2,5-dimethylphenyl)-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]acetamide
CID 8747504
2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-(2-methyl-5-nitrophenyl)acetamide
CID 8582945

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-N-(2-methyl-5-nitrophenyl)acetamide?
The IUPAC name of 2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-N-(2-methyl-5-nitrophenyl)acetamide (CID 2655662) is 2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-N-(2-methyl-5-nitrophenyl)acetamide.
What is the SMILES notation for 2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-N-(2-methyl-5-nitrophenyl)acetamide?
The canonical SMILES for 2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-N-(2-methyl-5-nitrophenyl)acetamide is Cc1ccc([N+](=O)[O-])cc1NC(=O)CN1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1.
What is the InChIKey of 2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-N-(2-methyl-5-nitrophenyl)acetamide?
The InChIKey is IWYRBWPRYIUOIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN4O5S/c1-14-2-5-16(24(26)27)12-18(14)21-19(25)13-22-8-10-23(11-9-22)30(28,29)17-6-3-15(20)4-7-17/h2-7,12H,8-11,13H2,1H3,(H,21,25).
What are the key properties of 2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-N-(2-methyl-5-nitrophenyl)acetamide?
2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-N-(2-methyl-5-nitrophenyl)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 2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-N-(2-methyl-5-nitrophenyl)acetamide is sourced from PubChem (CID 2655662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).