lithium 3-[[3-(methanesulfonamido)phenyl]carbamoyl]benzenesulfonate

C14H13LiN2O6S2 — CID 20769669

IUPAClithium 3-[[3-(methanesulfonamido)phenyl]carbamoyl]benzenesulfonate
SMILESCS(=O)(=O)Nc1cccc(NC(=O)c2cccc(S(=O)(=O)[O-])c2)c1.[Li+]
InChIInChI=1S/C14H14N2O6S2.Li/c1-23(18,19)16-12-6-3-5-11(9-12)15-14(17)10-4-2-7-13(8-10)24(20,21)22;/h2-9,16H,1H3,(H,15,17)(H,20,21,22);/q;+1/p-1
InChIKeyMUEBUNHGWGYRIF-UHFFFAOYSA-M
MW376.34 g/mol
LogP-1.78
Rot. Bonds5

About lithium 3-[[3-(methanesulfonamido)phenyl]carbamoyl]benzenesulfonate

lithium 3-[[3-(methanesulfonamido)phenyl]carbamoyl]benzenesulfonate (PubChem CID 20769669) has the molecular formula C14H13LiN2O6S2 and a molecular weight of 376.34 g/mol. Its IUPAC name is lithium 3-[[3-(methanesulfonamido)phenyl]carbamoyl]benzenesulfonate.

Molecular Properties

Compound Namelithium 3-[[3-(methanesulfonamido)phenyl]carbamoyl]benzenesulfonate
PubChem CID20769669
Molecular FormulaC14H13LiN2O6S2
Molecular Weight376.34 g/mol
Exact Mass376.04
IUPAC Namelithium 3-[[3-(methanesulfonamido)phenyl]carbamoyl]benzenesulfonate
SMILESCS(=O)(=O)Nc1cccc(NC(=O)c2cccc(S(=O)(=O)[O-])c2)c1.[Li+]
InChIInChI=1S/C14H14N2O6S2.Li/c1-23(18,19)16-12-6-3-5-11(9-12)15-14(17)10-4-2-7-13(8-10)24(20,21)22;/h2-9,16H,1H3,(H,15,17)(H,20,21,22);/q;+1/p-1
InChIKeyMUEBUNHGWGYRIF-UHFFFAOYSA-M
XLogP-1.78
TPSA132.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.34
LogP ≤ 5-1.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(methanesulfonamido)phenyl]-3-phenylbenzamide
CID 169152254
lithium 3-(methanesulfonamido)benzenesulfonate
CID 58858821
barium(2+);bis(3-(phenylcarbamoyl)benzenesulfonate);hydrate
CID 2749173
N-[3-(methanesulfonamido)phenyl]-3-[(2-methylcyclopropanecarbonyl)amino]benzamide
CID 42959478
N-ethyl-3-[[3-(methanesulfonamido)benzoyl]amino]benzamide
CID 18151214
N-(3-iodo-4-methylphenyl)-3-(methanesulfonamido)benzamide
CID 31489648
N-(3,5-dimethoxyphenyl)-3-(methanesulfonamido)benzamide
CID 18106096
4-amino-N-[3-(methanesulfonamido)phenyl]-3-nitrobenzamide
CID 38323018
3-(methanesulfonamido)-N-(4-methyl-3-nitrophenyl)benzamide
CID 39265881
N-(3-iodophenyl)-3-methylsulfonylbenzamide
CID 16545735
1-N-cyclopropyl-4-N-[3-(methanesulfonamido)phenyl]benzene-1,4-dicarboxamide
CID 166185447
3-(methanesulfonamido)-N-[3-(trifluoromethoxy)phenyl]benzamide
CID 25342351

Frequently Asked Questions

What is the IUPAC name of lithium 3-[[3-(methanesulfonamido)phenyl]carbamoyl]benzenesulfonate?
The IUPAC name of lithium 3-[[3-(methanesulfonamido)phenyl]carbamoyl]benzenesulfonate (CID 20769669) is lithium 3-[[3-(methanesulfonamido)phenyl]carbamoyl]benzenesulfonate.
What is the SMILES notation for lithium 3-[[3-(methanesulfonamido)phenyl]carbamoyl]benzenesulfonate?
The canonical SMILES for lithium 3-[[3-(methanesulfonamido)phenyl]carbamoyl]benzenesulfonate is CS(=O)(=O)Nc1cccc(NC(=O)c2cccc(S(=O)(=O)[O-])c2)c1.[Li+].
What is the InChIKey of lithium 3-[[3-(methanesulfonamido)phenyl]carbamoyl]benzenesulfonate?
The InChIKey is MUEBUNHGWGYRIF-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H14N2O6S2.Li/c1-23(18,19)16-12-6-3-5-11(9-12)15-14(17)10-4-2-7-13(8-10)24(20,21)22;/h2-9,16H,1H3,(H,15,17)(H,20,21,22);/q;+1/p-1.
What are the key properties of lithium 3-[[3-(methanesulfonamido)phenyl]carbamoyl]benzenesulfonate?
lithium 3-[[3-(methanesulfonamido)phenyl]carbamoyl]benzenesulfonate has a molecular weight of 376.34 g/mol, XLogP of -1.78, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 3-[[3-(methanesulfonamido)phenyl]carbamoyl]benzenesulfonate is sourced from PubChem (CID 20769669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).