N-(2-chloro-4-nitrophenyl)-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]acetamide

C20H21ClN4O5S — CID 27183959

IUPACN-(2-chloro-4-nitrophenyl)-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]acetamide
SMILESO=C(CN1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1)Nc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C20H21ClN4O5S/c21-18-14-17(25(27)28)6-7-19(18)22-20(26)15-23-9-11-24(12-10-23)31(29,30)13-8-16-4-2-1-3-5-16/h1-8,13-14H,9-12,15H2,(H,22,26)/b13-8+
InChIKeyIKQKQEDPHITJFC-MDWZMJQESA-N
MW464.93 g/mol
LogP2.81
Rot. Bonds7

About N-(2-chloro-4-nitrophenyl)-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]acetamide

N-(2-chloro-4-nitrophenyl)-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]acetamide (PubChem CID 27183959) has the molecular formula C20H21ClN4O5S and a molecular weight of 464.93 g/mol. Its IUPAC name is N-(2-chloro-4-nitrophenyl)-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-(2-chloro-4-nitrophenyl)-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]acetamide
PubChem CID27183959
Molecular FormulaC20H21ClN4O5S
Molecular Weight464.93 g/mol
Exact Mass464.09
IUPAC NameN-(2-chloro-4-nitrophenyl)-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]acetamide
SMILESO=C(CN1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1)Nc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C20H21ClN4O5S/c21-18-14-17(25(27)28)6-7-19(18)22-20(26)15-23-9-11-24(12-10-23)31(29,30)13-8-16-4-2-1-3-5-16/h1-8,13-14H,9-12,15H2,(H,22,26)/b13-8+
InChIKeyIKQKQEDPHITJFC-MDWZMJQESA-N
XLogP2.81
TPSA112.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.93
LogP ≤ 52.81
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

1-(2-chloro-4-nitrophenyl)-4-[(E)-2-phenylethenyl]sulfonylpiperazine
CID 7968443
N-(2-chloro-4-nitrophenyl)-2-(4-methylpiperazin-1-yl)acetamide
CID 2892723
2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]-N-(2,3,4-trifluorophenyl)acetamide
CID 2685860
N-(2,5-difluorophenyl)-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]acetamide
CID 6214863
N-(3,5-dimethylphenyl)-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]acetamide
CID 2655992
2-[4-[2-(2-chloro-4-nitroanilino)-2-oxoethyl]piperazin-1-yl]-N-ethylacetamide
CID 36888971
N-(2-chloro-4-nitrophenyl)-2-[4-(2-nitrophenyl)piperazin-1-yl]acetamide
CID 27207371
(2S)-N-(2-chloro-5-nitrophenyl)-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]propanamide
CID 2120035
2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-N-(2-methyl-5-nitrophenyl)acetamide
CID 2655662
N-(4-chloro-2-nitrophenyl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]acetamide
CID 55345435
dimethyl 2-[[2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]acetyl]amino]benzene-1,4-dicarboxylate
CID 6145858
2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(2-chloro-4-nitrophenyl)acetamide
CID 11940822

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-4-nitrophenyl)-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]acetamide?
The IUPAC name of N-(2-chloro-4-nitrophenyl)-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]acetamide (CID 27183959) is N-(2-chloro-4-nitrophenyl)-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]acetamide.
What is the SMILES notation for N-(2-chloro-4-nitrophenyl)-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]acetamide?
The canonical SMILES for N-(2-chloro-4-nitrophenyl)-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]acetamide is O=C(CN1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1)Nc1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of N-(2-chloro-4-nitrophenyl)-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]acetamide?
The InChIKey is IKQKQEDPHITJFC-MDWZMJQESA-N. The full InChI is InChI=1S/C20H21ClN4O5S/c21-18-14-17(25(27)28)6-7-19(18)22-20(26)15-23-9-11-24(12-10-23)31(29,30)13-8-16-4-2-1-3-5-16/h1-8,13-14H,9-12,15H2,(H,22,26)/b13-8+.
What are the key properties of N-(2-chloro-4-nitrophenyl)-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]acetamide?
N-(2-chloro-4-nitrophenyl)-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]acetamide has a molecular weight of 464.93 g/mol, XLogP of 2.81, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-4-nitrophenyl)-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]acetamide is sourced from PubChem (CID 27183959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).