[1-[6-[4-(benzenesulfonyl)anilino]-5-nitropyrimidin-4-yl]piperidin-4-yl] ethyl carbonate

C24H25N5O7S — CID 69376665

IUPAC[1-[6-[4-(benzenesulfonyl)anilino]-5-nitropyrimidin-4-yl]piperidin-4-yl] ethyl carbonate
SMILESCCOC(=O)OC1CCN(c2ncnc(Nc3ccc(S(=O)(=O)c4ccccc4)cc3)c2[N+](=O)[O-])CC1
InChIInChI=1S/C24H25N5O7S/c1-2-35-24(30)36-18-12-14-28(15-13-18)23-21(29(31)32)22(25-16-26-23)27-17-8-10-20(11-9-17)37(33,34)19-6-4-3-5-7-19/h3-11,16,18H,2,12-15H2,1H3,(H,25,26,27)
InChIKeyLOPYMMPXPZKRTH-UHFFFAOYSA-N
MW527.56 g/mol
LogP4.10
Rot. Bonds8

About [1-[6-[4-(benzenesulfonyl)anilino]-5-nitropyrimidin-4-yl]piperidin-4-yl] ethyl carbonate

[1-[6-[4-(benzenesulfonyl)anilino]-5-nitropyrimidin-4-yl]piperidin-4-yl] ethyl carbonate (PubChem CID 69376665) has the molecular formula C24H25N5O7S and a molecular weight of 527.56 g/mol. Its IUPAC name is [1-[6-[4-(benzenesulfonyl)anilino]-5-nitropyrimidin-4-yl]piperidin-4-yl] ethyl carbonate.

Molecular Properties

Compound Name[1-[6-[4-(benzenesulfonyl)anilino]-5-nitropyrimidin-4-yl]piperidin-4-yl] ethyl carbonate
PubChem CID69376665
Molecular FormulaC24H25N5O7S
Molecular Weight527.56 g/mol
Exact Mass527.15
IUPAC Name[1-[6-[4-(benzenesulfonyl)anilino]-5-nitropyrimidin-4-yl]piperidin-4-yl] ethyl carbonate
SMILESCCOC(=O)OC1CCN(c2ncnc(Nc3ccc(S(=O)(=O)c4ccccc4)cc3)c2[N+](=O)[O-])CC1
InChIInChI=1S/C24H25N5O7S/c1-2-35-24(30)36-18-12-14-28(15-13-18)23-21(29(31)32)22(25-16-26-23)27-17-8-10-20(11-9-17)37(33,34)19-6-4-3-5-7-19/h3-11,16,18H,2,12-15H2,1H3,(H,25,26,27)
InChIKeyLOPYMMPXPZKRTH-UHFFFAOYSA-N
XLogP4.10
TPSA153.86 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.56
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [1-[6-[4-(benzenesulfonyl)anilino]-5-nitropyrimidin-4-yl]piperidin-4-yl] ethyl carbonate 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

ethyl 1-[6-[4-(benzenesulfonyl)anilino]-5-nitropyrimidin-4-yl]piperidine-4-carboxylate
CID 58216475
[1-[6-[3,5-bis(trifluoromethyl)anilino]-5-nitropyrimidin-4-yl]piperidin-4-yl] ethyl carbonate
CID 87801667
4-[[6-(4-ethoxycarbonylpiperidin-1-yl)-5-nitropyrimidin-4-yl]amino]benzoic acid
CID 23494250
1-[6-(4-ethoxycarbonylanilino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid
CID 22529010
ethyl [1-[6-[4-(4-hydroxyphenyl)sulfonylphenoxy]-5-nitropyrimidin-4-yl]piperidin-4-yl] carbonate
CID 69376878
ethyl 1-[6-(3,4-dichloroanilino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate
CID 23485455
ethyl 1-[6-(2-ethoxyanilino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate
CID 23494247
[1-[6-(4-benzoylphenoxy)-5-nitropyrimidin-4-yl]piperidin-4-yl] ethyl carbonate
CID 69377409
methyl 1-[5-nitro-6-(4-phenyldiazenylanilino)pyrimidin-4-yl]piperidine-4-carboxylate
CID 22529128
4-[[6-(3-ethoxycarbonylpiperidin-1-yl)-5-nitropyrimidin-4-yl]amino]benzoic acid
CID 23494413
ethyl [1-[6-(2-fluoro-N-methylanilino)-5-nitropyrimidin-4-yl]piperidin-4-yl] carbonate
CID 69377157
1-[6-(4-butan-2-ylanilino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid
CID 141107715

Frequently Asked Questions

What is the IUPAC name of [1-[6-[4-(benzenesulfonyl)anilino]-5-nitropyrimidin-4-yl]piperidin-4-yl] ethyl carbonate?
The IUPAC name of [1-[6-[4-(benzenesulfonyl)anilino]-5-nitropyrimidin-4-yl]piperidin-4-yl] ethyl carbonate (CID 69376665) is [1-[6-[4-(benzenesulfonyl)anilino]-5-nitropyrimidin-4-yl]piperidin-4-yl] ethyl carbonate.
What is the SMILES notation for [1-[6-[4-(benzenesulfonyl)anilino]-5-nitropyrimidin-4-yl]piperidin-4-yl] ethyl carbonate?
The canonical SMILES for [1-[6-[4-(benzenesulfonyl)anilino]-5-nitropyrimidin-4-yl]piperidin-4-yl] ethyl carbonate is CCOC(=O)OC1CCN(c2ncnc(Nc3ccc(S(=O)(=O)c4ccccc4)cc3)c2[N+](=O)[O-])CC1.
What is the InChIKey of [1-[6-[4-(benzenesulfonyl)anilino]-5-nitropyrimidin-4-yl]piperidin-4-yl] ethyl carbonate?
The InChIKey is LOPYMMPXPZKRTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O7S/c1-2-35-24(30)36-18-12-14-28(15-13-18)23-21(29(31)32)22(25-16-26-23)27-17-8-10-20(11-9-17)37(33,34)19-6-4-3-5-7-19/h3-11,16,18H,2,12-15H2,1H3,(H,25,26,27).
What are the key properties of [1-[6-[4-(benzenesulfonyl)anilino]-5-nitropyrimidin-4-yl]piperidin-4-yl] ethyl carbonate?
[1-[6-[4-(benzenesulfonyl)anilino]-5-nitropyrimidin-4-yl]piperidin-4-yl] ethyl carbonate has a molecular weight of 527.56 g/mol, XLogP of 4.10, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[6-[4-(benzenesulfonyl)anilino]-5-nitropyrimidin-4-yl]piperidin-4-yl] ethyl carbonate is sourced from PubChem (CID 69376665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).