2-[3-[(benzylsulfonylamino)carbamoyl]pyridin-1-ium-1-yl]-N-phenylacetamide chloride

C21H21ClN4O4S — CID 10183080

IUPAC2-[3-[(benzylsulfonylamino)carbamoyl]pyridin-1-ium-1-yl]-N-phenylacetamide chloride
SMILESO=C(C[n+]1cccc(C(=O)NNS(=O)(=O)Cc2ccccc2)c1)Nc1ccccc1.[Cl-]
InChIInChI=1S/C21H20N4O4S.ClH/c26-20(22-19-11-5-2-6-12-19)15-25-13-7-10-18(14-25)21(27)23-24-30(28,29)16-17-8-3-1-4-9-17;/h1-14,24H,15-16H2,(H-,22,23,26,27);1H
InChIKeyKZJFQETVCNSGND-UHFFFAOYSA-N
MW460.94 g/mol
LogP-1.62
Rot. Bonds8

About 2-[3-[(benzylsulfonylamino)carbamoyl]pyridin-1-ium-1-yl]-N-phenylacetamide chloride

2-[3-[(benzylsulfonylamino)carbamoyl]pyridin-1-ium-1-yl]-N-phenylacetamide chloride (PubChem CID 10183080) has the molecular formula C21H21ClN4O4S and a molecular weight of 460.94 g/mol. Its IUPAC name is 2-[3-[(benzylsulfonylamino)carbamoyl]pyridin-1-ium-1-yl]-N-phenylacetamide chloride.

Molecular Properties

Compound Name2-[3-[(benzylsulfonylamino)carbamoyl]pyridin-1-ium-1-yl]-N-phenylacetamide chloride
PubChem CID10183080
Molecular FormulaC21H21ClN4O4S
Molecular Weight460.94 g/mol
Exact Mass460.10
IUPAC Name2-[3-[(benzylsulfonylamino)carbamoyl]pyridin-1-ium-1-yl]-N-phenylacetamide chloride
SMILESO=C(C[n+]1cccc(C(=O)NNS(=O)(=O)Cc2ccccc2)c1)Nc1ccccc1.[Cl-]
InChIInChI=1S/C21H20N4O4S.ClH/c26-20(22-19-11-5-2-6-12-19)15-25-13-7-10-18(14-25)21(27)23-24-30(28,29)16-17-8-3-1-4-9-17;/h1-14,24H,15-16H2,(H-,22,23,26,27);1H
InChIKeyKZJFQETVCNSGND-UHFFFAOYSA-N
XLogP-1.62
TPSA108.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.94
LogP ≤ 5-1.62
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'}

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Related Compounds

2-[3-[(benzylsulfonylamino)carbamoyl]pyridin-1-ium-1-yl]-N-phenylacetamide
CID 10183081
1-(2-anilino-2-oxoethyl)pyridin-1-ium-3-carboxylic acid
CID 11473170
1-(2-anilino-2-oxoethyl)pyridin-1-ium-3-carboxylic acid bromide
CID 11473169
1-(2-amino-2-oxoethyl)-N-phenylpyridin-1-ium-3-carboxamide;hydrochloride
CID 126959733
1-[2-(4-ethylanilino)-2-oxoethyl]pyridin-1-ium-3-carboxamide
CID 8854307
2-(3-methylpyridin-1-ium-1-yl)-N-phenylacetamide bromide
CID 21176144
N-(3-acetylphenyl)-2-(3-acetylpyridin-1-ium-1-yl)acetamide
CID 8831132
2-(4-benzoylpyridin-1-ium-1-yl)-N-phenylacetamide
CID 7529013
4-[[2-(3-carbamoylpyridin-1-ium-1-yl)acetyl]amino]benzoate
CID 7064540
2-(3-acetylpyridin-1-ium-1-yl)-N-(4-phenyldiazenylphenyl)acetamide
CID 8830190
(benzylsulfonylamino)urea
CID 21225494
3-(benzylsulfonylamino)-N-phenylbenzamide
CID 166181432

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(benzylsulfonylamino)carbamoyl]pyridin-1-ium-1-yl]-N-phenylacetamide chloride?
The IUPAC name of 2-[3-[(benzylsulfonylamino)carbamoyl]pyridin-1-ium-1-yl]-N-phenylacetamide chloride (CID 10183080) is 2-[3-[(benzylsulfonylamino)carbamoyl]pyridin-1-ium-1-yl]-N-phenylacetamide chloride.
What is the SMILES notation for 2-[3-[(benzylsulfonylamino)carbamoyl]pyridin-1-ium-1-yl]-N-phenylacetamide chloride?
The canonical SMILES for 2-[3-[(benzylsulfonylamino)carbamoyl]pyridin-1-ium-1-yl]-N-phenylacetamide chloride is O=C(C[n+]1cccc(C(=O)NNS(=O)(=O)Cc2ccccc2)c1)Nc1ccccc1.[Cl-].
What is the InChIKey of 2-[3-[(benzylsulfonylamino)carbamoyl]pyridin-1-ium-1-yl]-N-phenylacetamide chloride?
The InChIKey is KZJFQETVCNSGND-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O4S.ClH/c26-20(22-19-11-5-2-6-12-19)15-25-13-7-10-18(14-25)21(27)23-24-30(28,29)16-17-8-3-1-4-9-17;/h1-14,24H,15-16H2,(H-,22,23,26,27);1H.
What are the key properties of 2-[3-[(benzylsulfonylamino)carbamoyl]pyridin-1-ium-1-yl]-N-phenylacetamide chloride?
2-[3-[(benzylsulfonylamino)carbamoyl]pyridin-1-ium-1-yl]-N-phenylacetamide chloride has a molecular weight of 460.94 g/mol, XLogP of -1.62, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(benzylsulfonylamino)carbamoyl]pyridin-1-ium-1-yl]-N-phenylacetamide chloride is sourced from PubChem (CID 10183080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).