2-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-N-(2-methyl-3-nitrophenyl)acetamide

C19H21ClN4O5S — CID 27185929

IUPAC2-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-N-(2-methyl-3-nitrophenyl)acetamide
SMILESCc1c(NC(=O)CN2CCN(S(=O)(=O)c3cccc(Cl)c3)CC2)cccc1[N+](=O)[O-]
InChIInChI=1S/C19H21ClN4O5S/c1-14-17(6-3-7-18(14)24(26)27)21-19(25)13-22-8-10-23(11-9-22)30(28,29)16-5-2-4-15(20)12-16/h2-7,12H,8-11,13H2,1H3,(H,21,25)
InChIKeyVXQHJGVWDKJQIV-UHFFFAOYSA-N
MW452.92 g/mol
LogP2.50
Rot. Bonds6

About 2-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-N-(2-methyl-3-nitrophenyl)acetamide

2-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-N-(2-methyl-3-nitrophenyl)acetamide (PubChem CID 27185929) has the molecular formula C19H21ClN4O5S and a molecular weight of 452.92 g/mol. Its IUPAC name is 2-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-N-(2-methyl-3-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-N-(2-methyl-3-nitrophenyl)acetamide
PubChem CID27185929
Molecular FormulaC19H21ClN4O5S
Molecular Weight452.92 g/mol
Exact Mass452.09
IUPAC Name2-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-N-(2-methyl-3-nitrophenyl)acetamide
SMILESCc1c(NC(=O)CN2CCN(S(=O)(=O)c3cccc(Cl)c3)CC2)cccc1[N+](=O)[O-]
InChIInChI=1S/C19H21ClN4O5S/c1-14-17(6-3-7-18(14)24(26)27)21-19(25)13-22-8-10-23(11-9-22)30(28,29)16-5-2-4-15(20)12-16/h2-7,12H,8-11,13H2,1H3,(H,21,25)
InChIKeyVXQHJGVWDKJQIV-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-(4-chloro-3-nitrophenyl)-2-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]acetamide
CID 27185867
N-(3-chloro-2-methylphenyl)-2-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]acetamide
CID 31631258
N-(5-chloro-2-methylphenyl)-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]acetamide
CID 2655862
N-(2-bromo-4-methylphenyl)-2-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]acetamide
CID 27185823
3-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-N-(2-methyl-3-nitrophenyl)propanamide
CID 38752016
N-(2-chlorophenyl)-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]acetamide
CID 2086351
2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-N-(2-methyl-5-nitrophenyl)acetamide
CID 2655662
2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-N-(2-methylphenyl)acetamide
CID 8743992
2-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-N-(2,4,4-trimethylpentan-2-yl)acetamide
CID 8690942
N-(5-chloro-2-fluorophenyl)-2-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]acetamide
CID 46801526
2-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-N-(2-methyl-3-nitrophenyl)acetamide
CID 24615917
N-(3-chloro-2-methylphenyl)-2-(4-sulfamoylpiperazin-1-yl)acetamide
CID 134038865

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-N-(2-methyl-3-nitrophenyl)acetamide?
The IUPAC name of 2-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-N-(2-methyl-3-nitrophenyl)acetamide (CID 27185929) is 2-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-N-(2-methyl-3-nitrophenyl)acetamide.
What is the SMILES notation for 2-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-N-(2-methyl-3-nitrophenyl)acetamide?
The canonical SMILES for 2-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-N-(2-methyl-3-nitrophenyl)acetamide is Cc1c(NC(=O)CN2CCN(S(=O)(=O)c3cccc(Cl)c3)CC2)cccc1[N+](=O)[O-].
What is the InChIKey of 2-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-N-(2-methyl-3-nitrophenyl)acetamide?
The InChIKey is VXQHJGVWDKJQIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN4O5S/c1-14-17(6-3-7-18(14)24(26)27)21-19(25)13-22-8-10-23(11-9-22)30(28,29)16-5-2-4-15(20)12-16/h2-7,12H,8-11,13H2,1H3,(H,21,25).
What are the key properties of 2-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-N-(2-methyl-3-nitrophenyl)acetamide?
2-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-N-(2-methyl-3-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-(3-chlorophenyl)sulfonylpiperazin-1-yl]-N-(2-methyl-3-nitrophenyl)acetamide is sourced from PubChem (CID 27185929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).