1-[3-methyl-1-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-1-oxobutan-2-yl]-3-phenylurea

C22H27N5O6S — CID 55341524

IUPAC1-[3-methyl-1-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-1-oxobutan-2-yl]-3-phenylurea
SMILESCC(C)C(NC(=O)Nc1ccccc1)C(=O)N1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C22H27N5O6S/c1-16(2)20(24-22(29)23-17-8-4-3-5-9-17)21(28)25-12-14-26(15-13-25)34(32,33)19-11-7-6-10-18(19)27(30)31/h3-11,16,20H,12-15H2,1-2H3,(H2,23,24,29)
InChIKeyGONWPSWHFXBEGX-UHFFFAOYSA-N
MW489.55 g/mol
LogP2.27
Rot. Bonds7

About 1-[3-methyl-1-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-1-oxobutan-2-yl]-3-phenylurea

1-[3-methyl-1-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-1-oxobutan-2-yl]-3-phenylurea (PubChem CID 55341524) has the molecular formula C22H27N5O6S and a molecular weight of 489.55 g/mol. Its IUPAC name is 1-[3-methyl-1-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-1-oxobutan-2-yl]-3-phenylurea.

Molecular Properties

Compound Name1-[3-methyl-1-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-1-oxobutan-2-yl]-3-phenylurea
PubChem CID55341524
Molecular FormulaC22H27N5O6S
Molecular Weight489.55 g/mol
Exact Mass489.17
IUPAC Name1-[3-methyl-1-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-1-oxobutan-2-yl]-3-phenylurea
SMILESCC(C)C(NC(=O)Nc1ccccc1)C(=O)N1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C22H27N5O6S/c1-16(2)20(24-22(29)23-17-8-4-3-5-9-17)21(28)25-12-14-26(15-13-25)34(32,33)19-11-7-6-10-18(19)27(30)31/h3-11,16,20H,12-15H2,1-2H3,(H2,23,24,29)
InChIKeyGONWPSWHFXBEGX-UHFFFAOYSA-N
XLogP2.27
TPSA141.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.55
LogP ≤ 52.27
H-Bond Donors ≤ 52
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'}

Analyze 1-[3-methyl-1-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-1-oxobutan-2-yl]-3-phenylurea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-ium-1-yl]-N-phenylpropanamide
CID 8512444
2-methylsulfanyl-1-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 55684629
(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
cyclopropyl-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 26947408
1-[1-[4-(cyclopentanecarbonyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-phenylurea
CID 55566978
2-methyl-1-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-2-phenylpropan-1-one
CID 43007480
N-(3-methoxyphenyl)-4-(2-nitrophenyl)sulfonylpiperazine-1-carboxamide
CID 55517694
(2R)-N-tert-butyl-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]propanamide
CID 9493066
[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-(4-propan-2-ylsulfonylphenyl)methanone
CID 55755643
[(1S,2S)-2-methylcyclopropyl]-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 9496530
(2S)-N-(4-methylphenyl)-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-2-phenylacetamide
CID 2655908

Frequently Asked Questions

What is the IUPAC name of 1-[3-methyl-1-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-1-oxobutan-2-yl]-3-phenylurea?
The IUPAC name of 1-[3-methyl-1-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-1-oxobutan-2-yl]-3-phenylurea (CID 55341524) is 1-[3-methyl-1-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-1-oxobutan-2-yl]-3-phenylurea.
What is the SMILES notation for 1-[3-methyl-1-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-1-oxobutan-2-yl]-3-phenylurea?
The canonical SMILES for 1-[3-methyl-1-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-1-oxobutan-2-yl]-3-phenylurea is CC(C)C(NC(=O)Nc1ccccc1)C(=O)N1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1.
What is the InChIKey of 1-[3-methyl-1-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-1-oxobutan-2-yl]-3-phenylurea?
The InChIKey is GONWPSWHFXBEGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O6S/c1-16(2)20(24-22(29)23-17-8-4-3-5-9-17)21(28)25-12-14-26(15-13-25)34(32,33)19-11-7-6-10-18(19)27(30)31/h3-11,16,20H,12-15H2,1-2H3,(H2,23,24,29).
What are the key properties of 1-[3-methyl-1-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-1-oxobutan-2-yl]-3-phenylurea?
1-[3-methyl-1-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-1-oxobutan-2-yl]-3-phenylurea has a molecular weight of 489.55 g/mol, XLogP of 2.27, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-methyl-1-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-1-oxobutan-2-yl]-3-phenylurea is sourced from PubChem (CID 55341524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).