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

C20H23ClN4O5S — CID 38752016

IUPAC3-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-N-(2-methyl-3-nitrophenyl)propanamide
SMILESCc1c(NC(=O)CCN2CCN(S(=O)(=O)c3ccccc3Cl)CC2)cccc1[N+](=O)[O-]
InChIInChI=1S/C20H23ClN4O5S/c1-15-17(6-4-7-18(15)25(27)28)22-20(26)9-10-23-11-13-24(14-12-23)31(29,30)19-8-3-2-5-16(19)21/h2-8H,9-14H2,1H3,(H,22,26)
InChIKeyJMELZAABTIVWHT-UHFFFAOYSA-N
MW466.95 g/mol
LogP2.89
Rot. Bonds7

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

3-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-N-(2-methyl-3-nitrophenyl)propanamide (PubChem CID 38752016) has the molecular formula C20H23ClN4O5S and a molecular weight of 466.95 g/mol. Its IUPAC name is 3-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-N-(2-methyl-3-nitrophenyl)propanamide.

Molecular Properties

Compound Name3-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-N-(2-methyl-3-nitrophenyl)propanamide
PubChem CID38752016
Molecular FormulaC20H23ClN4O5S
Molecular Weight466.95 g/mol
Exact Mass466.11
IUPAC Name3-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-N-(2-methyl-3-nitrophenyl)propanamide
SMILESCc1c(NC(=O)CCN2CCN(S(=O)(=O)c3ccccc3Cl)CC2)cccc1[N+](=O)[O-]
InChIInChI=1S/C20H23ClN4O5S/c1-15-17(6-4-7-18(15)25(27)28)22-20(26)9-10-23-11-13-24(14-12-23)31(29,30)19-8-3-2-5-16(19)21/h2-8H,9-14H2,1H3,(H,22,26)
InChIKeyJMELZAABTIVWHT-UHFFFAOYSA-N
XLogP2.89
TPSA112.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.95
LogP ≤ 52.89
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-methyl-3-nitrophenyl)-3-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]propanamide
CID 46564093
3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-N-(2-methyl-3-nitrophenyl)propanamide
CID 46518150
N-(2-chlorophenyl)-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]acetamide
CID 2086351
3-[4-(2-fluorophenyl)piperazin-1-yl]-N-(2-methyl-3-nitrophenyl)propanamide
CID 33402077
2-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-N-(2-methyl-3-nitrophenyl)acetamide
CID 27185929
N-(2-chlorophenyl)-3-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]propanamide
CID 24587410
N-(4-chloro-2-fluorophenyl)-3-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]propanamide
CID 24589202
3-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-N-(2-nitrophenyl)propanamide
CID 46518188
3-(2,5-dioxopyrrolidin-1-yl)-N-(2-methyl-3-nitrophenyl)propanamide
CID 29354387
N-(5-chloro-2-methylphenyl)-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]acetamide
CID 2655862
3-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-N-(2-methyl-3-nitrophenyl)propanamide
CID 112810324
N-(2-methyl-3-nitrophenyl)-3-(2-oxo-1,3-thiazolidin-3-yl)propanamide
CID 18097679

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-N-(2-methyl-3-nitrophenyl)propanamide?
The IUPAC name of 3-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-N-(2-methyl-3-nitrophenyl)propanamide (CID 38752016) is 3-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-N-(2-methyl-3-nitrophenyl)propanamide.
What is the SMILES notation for 3-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-N-(2-methyl-3-nitrophenyl)propanamide?
The canonical SMILES for 3-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-N-(2-methyl-3-nitrophenyl)propanamide is Cc1c(NC(=O)CCN2CCN(S(=O)(=O)c3ccccc3Cl)CC2)cccc1[N+](=O)[O-].
What is the InChIKey of 3-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-N-(2-methyl-3-nitrophenyl)propanamide?
The InChIKey is JMELZAABTIVWHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN4O5S/c1-15-17(6-4-7-18(15)25(27)28)22-20(26)9-10-23-11-13-24(14-12-23)31(29,30)19-8-3-2-5-16(19)21/h2-8H,9-14H2,1H3,(H,22,26).
What are the key properties of 3-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-N-(2-methyl-3-nitrophenyl)propanamide?
3-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-N-(2-methyl-3-nitrophenyl)propanamide has a molecular weight of 466.95 g/mol, XLogP of 2.89, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-N-(2-methyl-3-nitrophenyl)propanamide is sourced from PubChem (CID 38752016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).