N-[1-(1,3-dimethyl-2,4-dioxo-5H-pyrimidin-1-ium-5-yl)piperidin-4-yl]-4-methoxy-3-methylbenzenesulfonamide

C19H27N4O5S+ — CID 167996904

IUPACN-[1-(1,3-dimethyl-2,4-dioxo-5H-pyrimidin-1-ium-5-yl)piperidin-4-yl]-4-methoxy-3-methylbenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NC2CCN(C3C=[N+](C)C(=O)N(C)C3=O)CC2)cc1C
InChIInChI=1S/C19H27N4O5S/c1-13-11-15(5-6-17(13)28-4)29(26,27)20-14-7-9-23(10-8-14)16-12-21(2)19(25)22(3)18(16)24/h5-6,11-12,14,16,20H,7-10H2,1-4H3/q+1
InChIKeyREJONVFLFDNAHA-UHFFFAOYSA-N
MW423.52 g/mol
LogP0.42
Rot. Bonds5

About N-[1-(1,3-dimethyl-2,4-dioxo-5H-pyrimidin-1-ium-5-yl)piperidin-4-yl]-4-methoxy-3-methylbenzenesulfonamide

N-[1-(1,3-dimethyl-2,4-dioxo-5H-pyrimidin-1-ium-5-yl)piperidin-4-yl]-4-methoxy-3-methylbenzenesulfonamide (PubChem CID 167996904) has the molecular formula C19H27N4O5S+ and a molecular weight of 423.52 g/mol. Its IUPAC name is N-[1-(1,3-dimethyl-2,4-dioxo-5H-pyrimidin-1-ium-5-yl)piperidin-4-yl]-4-methoxy-3-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[1-(1,3-dimethyl-2,4-dioxo-5H-pyrimidin-1-ium-5-yl)piperidin-4-yl]-4-methoxy-3-methylbenzenesulfonamide
PubChem CID167996904
Molecular FormulaC19H27N4O5S+
Molecular Weight423.52 g/mol
Exact Mass423.17
IUPAC NameN-[1-(1,3-dimethyl-2,4-dioxo-5H-pyrimidin-1-ium-5-yl)piperidin-4-yl]-4-methoxy-3-methylbenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NC2CCN(C3C=[N+](C)C(=O)N(C)C3=O)CC2)cc1C
InChIInChI=1S/C19H27N4O5S/c1-13-11-15(5-6-17(13)28-4)29(26,27)20-14-7-9-23(10-8-14)16-12-21(2)19(25)22(3)18(16)24/h5-6,11-12,14,16,20H,7-10H2,1-4H3/q+1
InChIKeyREJONVFLFDNAHA-UHFFFAOYSA-N
XLogP0.42
TPSA99.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.52
LogP ≤ 50.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze N-[1-(1,3-dimethyl-2,4-dioxo-5H-pyrimidin-1-ium-5-yl)piperidin-4-yl]-4-methoxy-3-methylbenzenesulfonamide 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-(1-cyclopropylpiperidin-4-yl)-4-(2-methoxyethoxy)-3-methylbenzenesulfonamide
CID 55639325
4-methoxy-3-methyl-N-(oxolan-3-yl)benzenesulfonamide
CID 110868838
N-[(3R,4R)-1,4-dimethylpyrrolidin-3-yl]-4-methoxy-3-methylbenzenesulfonamide
CID 129461919
N-(1-acetylpiperidin-4-yl)-3,4-dimethylbenzenesulfonamide
CID 18141492
N-(3-azabicyclo[3.1.0]hexan-6-yl)-4-methoxy-3-methylbenzenesulfonamide
CID 43597328
methoxy-[2-methoxy-4-[(1-methylpiperidin-4-yl)sulfamoyl]phenyl]-oxoazanium
CID 123199853
2-methoxy-5-[(1-methylpiperidin-4-yl)sulfamoyl]-N-propan-2-ylbenzamide
CID 53283023
3,4-dimethoxy-N-[1-[2-(2-methoxyphenoxy)ethyl]piperidin-4-yl]benzenesulfonamide
CID 134148037
3-bromo-4-methoxy-N-[4-(methylamino)cyclohexyl]benzenesulfonamide
CID 79118101
N-[1-[2-(2,4-dimethylphenoxy)acetyl]piperidin-4-yl]-3,4-dimethylbenzenesulfonamide
CID 108564246
4-methoxy-3-methyl-N-(2-piperidin-1-ylpropyl)benzenesulfonamide
CID 112502382
N-[1-(3-chloro-2-pyridinyl)piperidin-4-yl]-3,4-dimethoxybenzenesulfonamide
CID 171682723

Frequently Asked Questions

What is the IUPAC name of N-[1-(1,3-dimethyl-2,4-dioxo-5H-pyrimidin-1-ium-5-yl)piperidin-4-yl]-4-methoxy-3-methylbenzenesulfonamide?
The IUPAC name of N-[1-(1,3-dimethyl-2,4-dioxo-5H-pyrimidin-1-ium-5-yl)piperidin-4-yl]-4-methoxy-3-methylbenzenesulfonamide (CID 167996904) is N-[1-(1,3-dimethyl-2,4-dioxo-5H-pyrimidin-1-ium-5-yl)piperidin-4-yl]-4-methoxy-3-methylbenzenesulfonamide.
What is the SMILES notation for N-[1-(1,3-dimethyl-2,4-dioxo-5H-pyrimidin-1-ium-5-yl)piperidin-4-yl]-4-methoxy-3-methylbenzenesulfonamide?
The canonical SMILES for N-[1-(1,3-dimethyl-2,4-dioxo-5H-pyrimidin-1-ium-5-yl)piperidin-4-yl]-4-methoxy-3-methylbenzenesulfonamide is COc1ccc(S(=O)(=O)NC2CCN(C3C=[N+](C)C(=O)N(C)C3=O)CC2)cc1C.
What is the InChIKey of N-[1-(1,3-dimethyl-2,4-dioxo-5H-pyrimidin-1-ium-5-yl)piperidin-4-yl]-4-methoxy-3-methylbenzenesulfonamide?
The InChIKey is REJONVFLFDNAHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N4O5S/c1-13-11-15(5-6-17(13)28-4)29(26,27)20-14-7-9-23(10-8-14)16-12-21(2)19(25)22(3)18(16)24/h5-6,11-12,14,16,20H,7-10H2,1-4H3/q+1.
What are the key properties of N-[1-(1,3-dimethyl-2,4-dioxo-5H-pyrimidin-1-ium-5-yl)piperidin-4-yl]-4-methoxy-3-methylbenzenesulfonamide?
N-[1-(1,3-dimethyl-2,4-dioxo-5H-pyrimidin-1-ium-5-yl)piperidin-4-yl]-4-methoxy-3-methylbenzenesulfonamide has a molecular weight of 423.52 g/mol, XLogP of 0.42, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1,3-dimethyl-2,4-dioxo-5H-pyrimidin-1-ium-5-yl)piperidin-4-yl]-4-methoxy-3-methylbenzenesulfonamide is sourced from PubChem (CID 167996904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).