sodium 2-[[4-[(2,4,6-trioxo-1,3-diazinan-5-yl)methyl]phenyl]sulfonylamino]ethanesulfonate

C13H14N3NaO8S2 — CID 140651103

IUPACsodium 2-[[4-[(2,4,6-trioxo-1,3-diazinan-5-yl)methyl]phenyl]sulfonylamino]ethanesulfonate
SMILESO=C1NC(=O)C(Cc2ccc(S(=O)(=O)NCCS(=O)(=O)[O-])cc2)C(=O)N1.[Na+]
InChIInChI=1S/C13H15N3O8S2.Na/c17-11-10(12(18)16-13(19)15-11)7-8-1-3-9(4-2-8)26(23,24)14-5-6-25(20,21)22;/h1-4,10,14H,5-7H2,(H,20,21,22)(H2,15,16,17,18,19);/q;+1/p-1
InChIKeyYLGGCYKDDAHKBE-UHFFFAOYSA-M
MW427.39 g/mol
LogP-4.96
Rot. Bonds7

About sodium 2-[[4-[(2,4,6-trioxo-1,3-diazinan-5-yl)methyl]phenyl]sulfonylamino]ethanesulfonate

sodium 2-[[4-[(2,4,6-trioxo-1,3-diazinan-5-yl)methyl]phenyl]sulfonylamino]ethanesulfonate (PubChem CID 140651103) has the molecular formula C13H14N3NaO8S2 and a molecular weight of 427.39 g/mol. Its IUPAC name is sodium 2-[[4-[(2,4,6-trioxo-1,3-diazinan-5-yl)methyl]phenyl]sulfonylamino]ethanesulfonate.

Molecular Properties

Compound Namesodium 2-[[4-[(2,4,6-trioxo-1,3-diazinan-5-yl)methyl]phenyl]sulfonylamino]ethanesulfonate
PubChem CID140651103
Molecular FormulaC13H14N3NaO8S2
Molecular Weight427.39 g/mol
Exact Mass427.01
IUPAC Namesodium 2-[[4-[(2,4,6-trioxo-1,3-diazinan-5-yl)methyl]phenyl]sulfonylamino]ethanesulfonate
SMILESO=C1NC(=O)C(Cc2ccc(S(=O)(=O)NCCS(=O)(=O)[O-])cc2)C(=O)N1.[Na+]
InChIInChI=1S/C13H15N3O8S2.Na/c17-11-10(12(18)16-13(19)15-11)7-8-1-3-9(4-2-8)26(23,24)14-5-6-25(20,21)22;/h1-4,10,14H,5-7H2,(H,20,21,22)(H2,15,16,17,18,19);/q;+1/p-1
InChIKeyYLGGCYKDDAHKBE-UHFFFAOYSA-M
XLogP-4.96
TPSA178.64 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.39
LogP ≤ 5-4.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze sodium 2-[[4-[(2,4,6-trioxo-1,3-diazinan-5-yl)methyl]phenyl]sulfonylamino]ethanesulfonate with MolForge

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Related Compounds

4-[(2,4-dioxo-1,5-dihydro-1,5-benzodiazepin-3-yl)methyl]benzenesulfonic acid
CID 118360993
N-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-3-[(4S)-2,5-dioxoimidazolidin-4-yl]propanamide
CID 131930236
5-[(4-butoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione
CID 3125290
4-(methylaminomethyl)-N-(2-methylsulfonylethyl)benzenesulfonamide
CID 54935180
4-(bromomethyl)-N-(2-fluoroethyl)benzenesulfonamide
CID 88616743
N-[(2,5-dioxoimidazolidin-4-yl)methyl]-3,4-dimethylbenzenesulfonamide
CID 110722347
lithium 2-[(3-isocyano-4-methylphenyl)sulfonylamino]ethanesulfonate
CID 140647856
N-(3-methoxypropyl)-4-(piperidin-4-ylmethyl)benzenesulfonamide
CID 28719184
4-amino-N-[2-[2-[(4-aminophenyl)sulfonylamino]ethylsulfonyl]ethyl]benzenesulfonamide
CID 141378845
N-[2-(4-chlorophenyl)ethyl]-3-methyl-2,4-dioxo-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide
CID 22516487
4-(bromomethyl)-N-[2-[cyclopentyl(methyl)amino]ethyl]benzenesulfonamide
CID 65480044
N-(2-methylsulfonylethyl)-4-[(propan-2-ylamino)methyl]benzenesulfonamide
CID 60926017

Frequently Asked Questions

What is the IUPAC name of sodium 2-[[4-[(2,4,6-trioxo-1,3-diazinan-5-yl)methyl]phenyl]sulfonylamino]ethanesulfonate?
The IUPAC name of sodium 2-[[4-[(2,4,6-trioxo-1,3-diazinan-5-yl)methyl]phenyl]sulfonylamino]ethanesulfonate (CID 140651103) is sodium 2-[[4-[(2,4,6-trioxo-1,3-diazinan-5-yl)methyl]phenyl]sulfonylamino]ethanesulfonate.
What is the SMILES notation for sodium 2-[[4-[(2,4,6-trioxo-1,3-diazinan-5-yl)methyl]phenyl]sulfonylamino]ethanesulfonate?
The canonical SMILES for sodium 2-[[4-[(2,4,6-trioxo-1,3-diazinan-5-yl)methyl]phenyl]sulfonylamino]ethanesulfonate is O=C1NC(=O)C(Cc2ccc(S(=O)(=O)NCCS(=O)(=O)[O-])cc2)C(=O)N1.[Na+].
What is the InChIKey of sodium 2-[[4-[(2,4,6-trioxo-1,3-diazinan-5-yl)methyl]phenyl]sulfonylamino]ethanesulfonate?
The InChIKey is YLGGCYKDDAHKBE-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H15N3O8S2.Na/c17-11-10(12(18)16-13(19)15-11)7-8-1-3-9(4-2-8)26(23,24)14-5-6-25(20,21)22;/h1-4,10,14H,5-7H2,(H,20,21,22)(H2,15,16,17,18,19);/q;+1/p-1.
What are the key properties of sodium 2-[[4-[(2,4,6-trioxo-1,3-diazinan-5-yl)methyl]phenyl]sulfonylamino]ethanesulfonate?
sodium 2-[[4-[(2,4,6-trioxo-1,3-diazinan-5-yl)methyl]phenyl]sulfonylamino]ethanesulfonate has a molecular weight of 427.39 g/mol, XLogP of -4.96, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[[4-[(2,4,6-trioxo-1,3-diazinan-5-yl)methyl]phenyl]sulfonylamino]ethanesulfonate is sourced from PubChem (CID 140651103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).