2-[3-[[(4-methylphenyl)sulfonylamino]carbamoyl]pyridin-1-ium-1-yl]-N-phenylacetamide

C21H21N4O4S+ — CID 10185180

IUPAC2-[3-[[(4-methylphenyl)sulfonylamino]carbamoyl]pyridin-1-ium-1-yl]-N-phenylacetamide
SMILESCc1ccc(S(=O)(=O)NNC(=O)c2ccc[n+](CC(=O)Nc3ccccc3)c2)cc1
InChIInChI=1S/C21H20N4O4S/c1-16-9-11-19(12-10-16)30(28,29)24-23-21(27)17-6-5-13-25(14-17)15-20(26)22-18-7-3-2-4-8-18/h2-14,24H,15H2,1H3,(H-,22,23,26,27)/p+1
InChIKeyHSLGJQSVXFQCIL-UHFFFAOYSA-O
MW425.49 g/mol
LogP1.54
Rot. Bonds7

About 2-[3-[[(4-methylphenyl)sulfonylamino]carbamoyl]pyridin-1-ium-1-yl]-N-phenylacetamide

2-[3-[[(4-methylphenyl)sulfonylamino]carbamoyl]pyridin-1-ium-1-yl]-N-phenylacetamide (PubChem CID 10185180) has the molecular formula C21H21N4O4S+ and a molecular weight of 425.49 g/mol. Its IUPAC name is 2-[3-[[(4-methylphenyl)sulfonylamino]carbamoyl]pyridin-1-ium-1-yl]-N-phenylacetamide.

Molecular Properties

Compound Name2-[3-[[(4-methylphenyl)sulfonylamino]carbamoyl]pyridin-1-ium-1-yl]-N-phenylacetamide
PubChem CID10185180
Molecular FormulaC21H21N4O4S+
Molecular Weight425.49 g/mol
Exact Mass425.13
IUPAC Name2-[3-[[(4-methylphenyl)sulfonylamino]carbamoyl]pyridin-1-ium-1-yl]-N-phenylacetamide
SMILESCc1ccc(S(=O)(=O)NNC(=O)c2ccc[n+](CC(=O)Nc3ccccc3)c2)cc1
InChIInChI=1S/C21H20N4O4S/c1-16-9-11-19(12-10-16)30(28,29)24-23-21(27)17-6-5-13-25(14-17)15-20(26)22-18-7-3-2-4-8-18/h2-14,24H,15H2,1H3,(H-,22,23,26,27)/p+1
InChIKeyHSLGJQSVXFQCIL-UHFFFAOYSA-O
XLogP1.54
TPSA108.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 51.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[3-[[(4-methylphenyl)sulfonylamino]carbamoyl]pyridin-1-ium-1-yl]-N-phenylacetamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[(4-methylphenyl)sulfonylamino]carbamoyl]pyridin-1-ium-1-yl]-N-phenylacetamide?
The IUPAC name of 2-[3-[[(4-methylphenyl)sulfonylamino]carbamoyl]pyridin-1-ium-1-yl]-N-phenylacetamide (CID 10185180) is 2-[3-[[(4-methylphenyl)sulfonylamino]carbamoyl]pyridin-1-ium-1-yl]-N-phenylacetamide.
What is the SMILES notation for 2-[3-[[(4-methylphenyl)sulfonylamino]carbamoyl]pyridin-1-ium-1-yl]-N-phenylacetamide?
The canonical SMILES for 2-[3-[[(4-methylphenyl)sulfonylamino]carbamoyl]pyridin-1-ium-1-yl]-N-phenylacetamide is Cc1ccc(S(=O)(=O)NNC(=O)c2ccc[n+](CC(=O)Nc3ccccc3)c2)cc1.
What is the InChIKey of 2-[3-[[(4-methylphenyl)sulfonylamino]carbamoyl]pyridin-1-ium-1-yl]-N-phenylacetamide?
The InChIKey is HSLGJQSVXFQCIL-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H20N4O4S/c1-16-9-11-19(12-10-16)30(28,29)24-23-21(27)17-6-5-13-25(14-17)15-20(26)22-18-7-3-2-4-8-18/h2-14,24H,15H2,1H3,(H-,22,23,26,27)/p+1.
What are the key properties of 2-[3-[[(4-methylphenyl)sulfonylamino]carbamoyl]pyridin-1-ium-1-yl]-N-phenylacetamide?
2-[3-[[(4-methylphenyl)sulfonylamino]carbamoyl]pyridin-1-ium-1-yl]-N-phenylacetamide has a molecular weight of 425.49 g/mol, XLogP of 1.54, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[(4-methylphenyl)sulfonylamino]carbamoyl]pyridin-1-ium-1-yl]-N-phenylacetamide is sourced from PubChem (CID 10185180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).