N-[1-[(2S,4S)-2-methyl-1,3-dioxolan-4-yl]-2-oxopyrimidin-4-yl]-4-nitrobenzenesulfonamide

C14H14N4O7S — CID 142134274

IUPACN-[1-[(2S,4S)-2-methyl-1,3-dioxolan-4-yl]-2-oxopyrimidin-4-yl]-4-nitrobenzenesulfonamide
SMILESC[C@H]1OC[C@@H](n2ccc(NS(=O)(=O)c3ccc([N+](=O)[O-])cc3)nc2=O)O1
InChIInChI=1S/C14H14N4O7S/c1-9-24-8-13(25-9)17-7-6-12(15-14(17)19)16-26(22,23)11-4-2-10(3-5-11)18(20)21/h2-7,9,13H,8H2,1H3,(H,15,16,19)/t9-,13-/m0/s1
InChIKeyZRLLVINRXISPKD-ZANVPECISA-N
MW382.35 g/mol
LogP0.84
Rot. Bonds5

About N-[1-[(2S,4S)-2-methyl-1,3-dioxolan-4-yl]-2-oxopyrimidin-4-yl]-4-nitrobenzenesulfonamide

N-[1-[(2S,4S)-2-methyl-1,3-dioxolan-4-yl]-2-oxopyrimidin-4-yl]-4-nitrobenzenesulfonamide (PubChem CID 142134274) has the molecular formula C14H14N4O7S and a molecular weight of 382.35 g/mol. Its IUPAC name is N-[1-[(2S,4S)-2-methyl-1,3-dioxolan-4-yl]-2-oxopyrimidin-4-yl]-4-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[1-[(2S,4S)-2-methyl-1,3-dioxolan-4-yl]-2-oxopyrimidin-4-yl]-4-nitrobenzenesulfonamide
PubChem CID142134274
Molecular FormulaC14H14N4O7S
Molecular Weight382.35 g/mol
Exact Mass382.06
IUPAC NameN-[1-[(2S,4S)-2-methyl-1,3-dioxolan-4-yl]-2-oxopyrimidin-4-yl]-4-nitrobenzenesulfonamide
SMILESC[C@H]1OC[C@@H](n2ccc(NS(=O)(=O)c3ccc([N+](=O)[O-])cc3)nc2=O)O1
InChIInChI=1S/C14H14N4O7S/c1-9-24-8-13(25-9)17-7-6-12(15-14(17)19)16-26(22,23)11-4-2-10(3-5-11)18(20)21/h2-7,9,13H,8H2,1H3,(H,15,16,19)/t9-,13-/m0/s1
InChIKeyZRLLVINRXISPKD-ZANVPECISA-N
XLogP0.84
TPSA142.66 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.35
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze N-[1-[(2S,4S)-2-methyl-1,3-dioxolan-4-yl]-2-oxopyrimidin-4-yl]-4-nitrobenzenesulfonamide 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

N-(6-bromo-2-pyridinyl)-4-nitrobenzenesulfonamide
CID 43520632
N-(5-methoxy-2-pyridinyl)-4-nitrobenzenesulfonamide
CID 67305769
N-(5-methyl-1,2-oxazol-3-yl)-4-(4-nitrophenoxy)benzenesulfonamide
CID 2907889
4-amino-N-[1-(4-nitrophenyl)pyrazol-3-yl]benzenesulfonamide
CID 14615587
4-[(dimethylamino)methylamino]-1-[2-(hydroxymethyl)-1,3-dioxolan-4-yl]pyrimidin-2-one
CID 10236293
4-nitro-N-(2,3,4,5,6-pentamethylphenyl)benzenesulfonamide
CID 101434436
N-[(2S)-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]propyl]-4-nitrobenzenesulfonamide
CID 34115064
4-nitro-N-pyridazin-3-ylbenzenesulfonamide
CID 127501672
N-(2,6-dimethylpiperidin-1-ium-1-yl)-4-nitrobenzenesulfonamide
CID 4094615
N-(1-methylpiperidin-4-yl)-4-nitrobenzenesulfonamide
CID 22772515
N-methoxy-4-nitrobenzenesulfonamide
CID 56777248
N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]-4-nitrobenzenesulfonamide
CID 122297886

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2S,4S)-2-methyl-1,3-dioxolan-4-yl]-2-oxopyrimidin-4-yl]-4-nitrobenzenesulfonamide?
The IUPAC name of N-[1-[(2S,4S)-2-methyl-1,3-dioxolan-4-yl]-2-oxopyrimidin-4-yl]-4-nitrobenzenesulfonamide (CID 142134274) is N-[1-[(2S,4S)-2-methyl-1,3-dioxolan-4-yl]-2-oxopyrimidin-4-yl]-4-nitrobenzenesulfonamide.
What is the SMILES notation for N-[1-[(2S,4S)-2-methyl-1,3-dioxolan-4-yl]-2-oxopyrimidin-4-yl]-4-nitrobenzenesulfonamide?
The canonical SMILES for N-[1-[(2S,4S)-2-methyl-1,3-dioxolan-4-yl]-2-oxopyrimidin-4-yl]-4-nitrobenzenesulfonamide is C[C@H]1OC[C@@H](n2ccc(NS(=O)(=O)c3ccc([N+](=O)[O-])cc3)nc2=O)O1.
What is the InChIKey of N-[1-[(2S,4S)-2-methyl-1,3-dioxolan-4-yl]-2-oxopyrimidin-4-yl]-4-nitrobenzenesulfonamide?
The InChIKey is ZRLLVINRXISPKD-ZANVPECISA-N. The full InChI is InChI=1S/C14H14N4O7S/c1-9-24-8-13(25-9)17-7-6-12(15-14(17)19)16-26(22,23)11-4-2-10(3-5-11)18(20)21/h2-7,9,13H,8H2,1H3,(H,15,16,19)/t9-,13-/m0/s1.
What are the key properties of N-[1-[(2S,4S)-2-methyl-1,3-dioxolan-4-yl]-2-oxopyrimidin-4-yl]-4-nitrobenzenesulfonamide?
N-[1-[(2S,4S)-2-methyl-1,3-dioxolan-4-yl]-2-oxopyrimidin-4-yl]-4-nitrobenzenesulfonamide has a molecular weight of 382.35 g/mol, XLogP of 0.84, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2S,4S)-2-methyl-1,3-dioxolan-4-yl]-2-oxopyrimidin-4-yl]-4-nitrobenzenesulfonamide is sourced from PubChem (CID 142134274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).