sodium 3-[[2-(dimethylsulfamoyl)-2-phenylacetyl]amino]-2-oxoazetidine-1-sulfonate

C13H16N3NaO7S2 — CID 70392266

IUPACsodium 3-[[2-(dimethylsulfamoyl)-2-phenylacetyl]amino]-2-oxoazetidine-1-sulfonate
SMILESCN(C)S(=O)(=O)C(C(=O)NC1CN(S(=O)(=O)[O-])C1=O)c1ccccc1.[Na+]
InChIInChI=1S/C13H17N3O7S2.Na/c1-15(2)24(19,20)11(9-6-4-3-5-7-9)12(17)14-10-8-16(13(10)18)25(21,22)23;/h3-7,10-11H,8H2,1-2H3,(H,14,17)(H,21,22,23);/q;+1/p-1
InChIKeyYUTCRWDBGBFMTM-UHFFFAOYSA-M
MW413.41 g/mol
LogP-4.59
Rot. Bonds6

About sodium 3-[[2-(dimethylsulfamoyl)-2-phenylacetyl]amino]-2-oxoazetidine-1-sulfonate

sodium 3-[[2-(dimethylsulfamoyl)-2-phenylacetyl]amino]-2-oxoazetidine-1-sulfonate (PubChem CID 70392266) has the molecular formula C13H16N3NaO7S2 and a molecular weight of 413.41 g/mol. Its IUPAC name is sodium 3-[[2-(dimethylsulfamoyl)-2-phenylacetyl]amino]-2-oxoazetidine-1-sulfonate.

Molecular Properties

Compound Namesodium 3-[[2-(dimethylsulfamoyl)-2-phenylacetyl]amino]-2-oxoazetidine-1-sulfonate
PubChem CID70392266
Molecular FormulaC13H16N3NaO7S2
Molecular Weight413.41 g/mol
Exact Mass413.03
IUPAC Namesodium 3-[[2-(dimethylsulfamoyl)-2-phenylacetyl]amino]-2-oxoazetidine-1-sulfonate
SMILESCN(C)S(=O)(=O)C(C(=O)NC1CN(S(=O)(=O)[O-])C1=O)c1ccccc1.[Na+]
InChIInChI=1S/C13H17N3O7S2.Na/c1-15(2)24(19,20)11(9-6-4-3-5-7-9)12(17)14-10-8-16(13(10)18)25(21,22)23;/h3-7,10-11H,8H2,1-2H3,(H,14,17)(H,21,22,23);/q;+1/p-1
InChIKeyYUTCRWDBGBFMTM-UHFFFAOYSA-M
XLogP-4.59
TPSA143.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.41
LogP ≤ 5-4.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze sodium 3-[[2-(dimethylsulfamoyl)-2-phenylacetyl]amino]-2-oxoazetidine-1-sulfonate 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

sodium 3-[[2-[[3-amino-4-(methylamino)-4-oxobutanoyl]amino]-2-phenylacetyl]amino]-2-oxoazetidine-1-sulfonate
CID 23705509
sodium 3-[(2-methoxyimino-2-phenylacetyl)amino]-2-oxoazetidine-1-sulfonate
CID 173396218
potassium (3S)-3-acetamido-2-oxoazetidine-1-sulfonate
CID 23680741
2-oxo-2-[[2-oxo-1-(sulfomethyl)azetidin-3-yl]amino]-1-phenylethanesulfonic acid
CID 23317260
potassium (3S)-3-[[2-[[2-[(4-methoxyphenyl)methoxycarbonylamino]acetyl]amino]-2-phenylacetyl]amino]-2-oxoazetidine-1-sulfonate
CID 70417909
sodium 2-oxo-3-[[(2R)-2-[[4-oxo-7-(2,2,2-trifluoroethyl)-1H-quinoline-3-carbonyl]amino]-2-phenylacetyl]amino]azetidine-1-sulfonate
CID 158237676
sodium 3-[[2-(3-chloro-4-hydroxyphenyl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-2-oxoazetidine-1-sulfonate
CID 70391934
sodium;hydride;2-oxo-3-[(2-oxo-2-phenylacetyl)amino]azetidine-1-sulfonic acid
CID 173396661
3-[[(2R)-2-[[2-(2,6-dichlorophenyl)-2-sulfanylacetyl]amino]-2-phenylacetyl]amino]-2-oxoazetidine-1-sulfonic acid
CID 158650599
3-[[2-[(5-methoxycarbonyl-3-methyl-2-oxoimidazolidine-1-carbonyl)amino]-2-phenylacetyl]amino]-2-oxoazetidine-1-sulfonic acid
CID 54143380
2-oxo-3-[[(2R)-2-phenyl-2-[[(2R)-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetyl]amino]azetidine-1-sulfonic acid
CID 158990364
3-[[2-[[2-(carbamoylamino)-2-thiophen-2-ylacetyl]amino]-2-phenylacetyl]amino]-2-oxoazetidine-1-sulfonic acid
CID 21244591

Frequently Asked Questions

What is the IUPAC name of sodium 3-[[2-(dimethylsulfamoyl)-2-phenylacetyl]amino]-2-oxoazetidine-1-sulfonate?
The IUPAC name of sodium 3-[[2-(dimethylsulfamoyl)-2-phenylacetyl]amino]-2-oxoazetidine-1-sulfonate (CID 70392266) is sodium 3-[[2-(dimethylsulfamoyl)-2-phenylacetyl]amino]-2-oxoazetidine-1-sulfonate.
What is the SMILES notation for sodium 3-[[2-(dimethylsulfamoyl)-2-phenylacetyl]amino]-2-oxoazetidine-1-sulfonate?
The canonical SMILES for sodium 3-[[2-(dimethylsulfamoyl)-2-phenylacetyl]amino]-2-oxoazetidine-1-sulfonate is CN(C)S(=O)(=O)C(C(=O)NC1CN(S(=O)(=O)[O-])C1=O)c1ccccc1.[Na+].
What is the InChIKey of sodium 3-[[2-(dimethylsulfamoyl)-2-phenylacetyl]amino]-2-oxoazetidine-1-sulfonate?
The InChIKey is YUTCRWDBGBFMTM-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H17N3O7S2.Na/c1-15(2)24(19,20)11(9-6-4-3-5-7-9)12(17)14-10-8-16(13(10)18)25(21,22)23;/h3-7,10-11H,8H2,1-2H3,(H,14,17)(H,21,22,23);/q;+1/p-1.
What are the key properties of sodium 3-[[2-(dimethylsulfamoyl)-2-phenylacetyl]amino]-2-oxoazetidine-1-sulfonate?
sodium 3-[[2-(dimethylsulfamoyl)-2-phenylacetyl]amino]-2-oxoazetidine-1-sulfonate has a molecular weight of 413.41 g/mol, XLogP of -4.59, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-[[2-(dimethylsulfamoyl)-2-phenylacetyl]amino]-2-oxoazetidine-1-sulfonate is sourced from PubChem (CID 70392266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).