(2S)-N-(4-methylphenyl)-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-2-phenylacetamide

C25H26N4O5S — CID 2655908

IUPAC(2S)-N-(4-methylphenyl)-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-2-phenylacetamide
SMILESCc1ccc(NC(=O)[C@H](c2ccccc2)N2CCN(S(=O)(=O)c3ccccc3[N+](=O)[O-])CC2)cc1
InChIInChI=1S/C25H26N4O5S/c1-19-11-13-21(14-12-19)26-25(30)24(20-7-3-2-4-8-20)27-15-17-28(18-16-27)35(33,34)23-10-6-5-9-22(23)29(31)32/h2-14,24H,15-18H2,1H3,(H,26,30)/t24-/m0/s1
InChIKeyDBELOEACZXTAJZ-DEOSSOPVSA-N
MW494.57 g/mol
LogP3.59
Rot. Bonds7

About (2S)-N-(4-methylphenyl)-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-2-phenylacetamide

(2S)-N-(4-methylphenyl)-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-2-phenylacetamide (PubChem CID 2655908) has the molecular formula C25H26N4O5S and a molecular weight of 494.57 g/mol. Its IUPAC name is (2S)-N-(4-methylphenyl)-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-2-phenylacetamide.

Molecular Properties

Compound Name(2S)-N-(4-methylphenyl)-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-2-phenylacetamide
PubChem CID2655908
Molecular FormulaC25H26N4O5S
Molecular Weight494.57 g/mol
Exact Mass494.16
IUPAC Name(2S)-N-(4-methylphenyl)-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-2-phenylacetamide
SMILESCc1ccc(NC(=O)[C@H](c2ccccc2)N2CCN(S(=O)(=O)c3ccccc3[N+](=O)[O-])CC2)cc1
InChIInChI=1S/C25H26N4O5S/c1-19-11-13-21(14-12-19)26-25(30)24(20-7-3-2-4-8-20)27-15-17-28(18-16-27)35(33,34)23-10-6-5-9-22(23)29(31)32/h2-14,24H,15-18H2,1H3,(H,26,30)/t24-/m0/s1
InChIKeyDBELOEACZXTAJZ-DEOSSOPVSA-N
XLogP3.59
TPSA112.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.57
LogP ≤ 53.59
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-methylphenyl)-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-2-phenylacetamide
CID 71903463
(2R)-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-ium-1-yl]-N-phenylpropanamide
CID 8512444
2-[4-(diethylsulfamoyl)piperazin-1-yl]-N-(4-methylphenyl)-2-phenylacetamide
CID 16597867
(2R)-N-tert-butyl-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]propanamide
CID 9493066
2-[4-(benzenesulfonyl)piperazin-1-yl]-N-(4-fluorophenyl)-2-phenylacetamide
CID 3431872
(2R)-N-cyclopropyl-2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-phenylacetamide
CID 9038052
2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-N-(methylcarbamoyl)-2-phenylacetamide
CID 24679978
N-(2,3-dichlorophenyl)-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]propanamide
CID 55351358
1-[3-methyl-1-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-1-oxobutan-2-yl]-3-phenylurea
CID 55341524
(2S)-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 8512449
2-(methylamino)-1-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
CID 119678729
N,N,3-trimethyl-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]butanamide
CID 47080498

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(4-methylphenyl)-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-2-phenylacetamide?
The IUPAC name of (2S)-N-(4-methylphenyl)-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-2-phenylacetamide (CID 2655908) is (2S)-N-(4-methylphenyl)-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-2-phenylacetamide.
What is the SMILES notation for (2S)-N-(4-methylphenyl)-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-2-phenylacetamide?
The canonical SMILES for (2S)-N-(4-methylphenyl)-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-2-phenylacetamide is Cc1ccc(NC(=O)[C@H](c2ccccc2)N2CCN(S(=O)(=O)c3ccccc3[N+](=O)[O-])CC2)cc1.
What is the InChIKey of (2S)-N-(4-methylphenyl)-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-2-phenylacetamide?
The InChIKey is DBELOEACZXTAJZ-DEOSSOPVSA-N. The full InChI is InChI=1S/C25H26N4O5S/c1-19-11-13-21(14-12-19)26-25(30)24(20-7-3-2-4-8-20)27-15-17-28(18-16-27)35(33,34)23-10-6-5-9-22(23)29(31)32/h2-14,24H,15-18H2,1H3,(H,26,30)/t24-/m0/s1.
What are the key properties of (2S)-N-(4-methylphenyl)-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-2-phenylacetamide?
(2S)-N-(4-methylphenyl)-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-2-phenylacetamide has a molecular weight of 494.57 g/mol, XLogP of 3.59, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(4-methylphenyl)-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-2-phenylacetamide is sourced from PubChem (CID 2655908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).