2-[(4-methylphenyl)sulfonylamino]-N-[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl]acetamide

C21H25N5O6S — CID 24536331

IUPAC2-[(4-methylphenyl)sulfonylamino]-N-[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl]acetamide
SMILESCc1ccc(S(=O)(=O)NCC(=O)NCC(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc1
InChIInChI=1S/C21H25N5O6S/c1-16-2-8-19(9-3-16)33(31,32)23-14-20(27)22-15-21(28)25-12-10-24(11-13-25)17-4-6-18(7-5-17)26(29)30/h2-9,23H,10-15H2,1H3,(H,22,27)
InChIKeyBVGUBKKGQDQNRQ-UHFFFAOYSA-N
MW475.53 g/mol
LogP0.65
Rot. Bonds8

About 2-[(4-methylphenyl)sulfonylamino]-N-[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl]acetamide

2-[(4-methylphenyl)sulfonylamino]-N-[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl]acetamide (PubChem CID 24536331) has the molecular formula C21H25N5O6S and a molecular weight of 475.53 g/mol. Its IUPAC name is 2-[(4-methylphenyl)sulfonylamino]-N-[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl]acetamide.

Molecular Properties

Compound Name2-[(4-methylphenyl)sulfonylamino]-N-[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl]acetamide
PubChem CID24536331
Molecular FormulaC21H25N5O6S
Molecular Weight475.53 g/mol
Exact Mass475.15
IUPAC Name2-[(4-methylphenyl)sulfonylamino]-N-[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl]acetamide
SMILESCc1ccc(S(=O)(=O)NCC(=O)NCC(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc1
InChIInChI=1S/C21H25N5O6S/c1-16-2-8-19(9-3-16)33(31,32)23-14-20(27)22-15-21(28)25-12-10-24(11-13-25)17-4-6-18(7-5-17)26(29)30/h2-9,23H,10-15H2,1H3,(H,22,27)
InChIKeyBVGUBKKGQDQNRQ-UHFFFAOYSA-N
XLogP0.65
TPSA141.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.53
LogP ≤ 50.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(4-methylphenyl)sulfonylamino]-N-(2-oxo-2-piperidin-1-ylethyl)acetamide
CID 9035264
2-[(4-methylphenyl)sulfonylamino]-N-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]acetamide
CID 6457026
4-nitro-N-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]benzenesulfonamide
CID 17192800
1-(4-methylphenyl)-4-(4-nitrophenyl)piperazine
CID 12668784
N-[2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-2-oxoethyl]-2-[(4-methylphenyl)sulfonylamino]acetamide
CID 24550797
3-(4-methylphenoxy)-1-[4-(4-nitrophenyl)piperazin-1-yl]propan-1-one
CID 8922275
1-[4-(4-nitrophenyl)piperazin-1-yl]butan-1-one
CID 5197218
1-(4-methylphenyl)-4-(4-nitrophenyl)sulfonylpiperazine
CID 154576516
(2S)-2-[(4-methylphenyl)sulfonylamino]-N-(4-morpholin-4-ylphenyl)-N'-(4-nitrophenyl)pentanediamide
CID 159601767
methyl 4-(4-nitrophenyl)piperazine-1-carboxylate
CID 2838036
2-iodo-N-[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl]benzamide
CID 34146315
N-(benzenesulfonyl)-4-(4-nitrophenyl)piperazine-1-carboxamide
CID 171476486

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylphenyl)sulfonylamino]-N-[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl]acetamide?
The IUPAC name of 2-[(4-methylphenyl)sulfonylamino]-N-[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl]acetamide (CID 24536331) is 2-[(4-methylphenyl)sulfonylamino]-N-[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl]acetamide.
What is the SMILES notation for 2-[(4-methylphenyl)sulfonylamino]-N-[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl]acetamide?
The canonical SMILES for 2-[(4-methylphenyl)sulfonylamino]-N-[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl]acetamide is Cc1ccc(S(=O)(=O)NCC(=O)NCC(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc1.
What is the InChIKey of 2-[(4-methylphenyl)sulfonylamino]-N-[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl]acetamide?
The InChIKey is BVGUBKKGQDQNRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O6S/c1-16-2-8-19(9-3-16)33(31,32)23-14-20(27)22-15-21(28)25-12-10-24(11-13-25)17-4-6-18(7-5-17)26(29)30/h2-9,23H,10-15H2,1H3,(H,22,27).
What are the key properties of 2-[(4-methylphenyl)sulfonylamino]-N-[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl]acetamide?
2-[(4-methylphenyl)sulfonylamino]-N-[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl]acetamide has a molecular weight of 475.53 g/mol, XLogP of 0.65, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylphenyl)sulfonylamino]-N-[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl]acetamide is sourced from PubChem (CID 24536331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).