lithium N,N-bis(pyridin-3-ylmethyl)sulfamate

C12H12LiN3O3S — CID 153347507

IUPAClithium N,N-bis(pyridin-3-ylmethyl)sulfamate
SMILESO=S(=O)([O-])N(Cc1cccnc1)Cc1cccnc1.[Li+]
InChIInChI=1S/C12H13N3O3S.Li/c16-19(17,18)15(9-11-3-1-5-13-7-11)10-12-4-2-6-14-8-12;/h1-8H,9-10H2,(H,16,17,18);/q;+1/p-1
InChIKeyMZYOCHABDJCWEI-UHFFFAOYSA-M
MW285.25 g/mol
LogP-2.06
Rot. Bonds5

About lithium N,N-bis(pyridin-3-ylmethyl)sulfamate

lithium N,N-bis(pyridin-3-ylmethyl)sulfamate (PubChem CID 153347507) has the molecular formula C12H12LiN3O3S and a molecular weight of 285.25 g/mol. Its IUPAC name is lithium N,N-bis(pyridin-3-ylmethyl)sulfamate.

Molecular Properties

Compound Namelithium N,N-bis(pyridin-3-ylmethyl)sulfamate
PubChem CID153347507
Molecular FormulaC12H12LiN3O3S
Molecular Weight285.25 g/mol
Exact Mass285.08
IUPAC Namelithium N,N-bis(pyridin-3-ylmethyl)sulfamate
SMILESO=S(=O)([O-])N(Cc1cccnc1)Cc1cccnc1.[Li+]
InChIInChI=1S/C12H13N3O3S.Li/c16-19(17,18)15(9-11-3-1-5-13-7-11)10-12-4-2-6-14-8-12;/h1-8H,9-10H2,(H,16,17,18);/q;+1/p-1
InChIKeyMZYOCHABDJCWEI-UHFFFAOYSA-M
XLogP-2.06
TPSA86.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.25
LogP ≤ 5-2.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-ethyl-N-(pyridin-3-ylmethyl)ethanesulfonamide
CID 174517903
N-methyl-N-(pyridin-3-ylmethyl)methanesulfonamide
CID 58150961
N-ethyl-N-[methyl(pyridin-3-ylmethyl)sulfamoyl]ethanamine
CID 86916823
pyridin-3-ylmethanesulfonyl chloride
CID 4658302
4-fluoro-N-[(3-fluoro-5-methylphenyl)methyl]-N-(pyridin-3-ylmethyl)benzenesulfonamide
CID 19844946
N-methyl-1-phenyl-N-(pyridin-3-ylmethyl)methanesulfonamide
CID 47121805
2-[(3,4-dimethylphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]acetic acid
CID 146128171
CID 174532487
CID 174532487
1-amino-1-(pyridin-3-ylmethyl)urea
CID 155026143
4-cyano-N-methyl-N-(pyridin-3-ylmethyl)benzenesulfonamide
CID 3583133
3-[methylsulfamoyl(pyridin-3-ylmethyl)amino]propanethioamide
CID 114808064
N-benzyl-N-methyl-3-[methylsulfonyl(pyridin-3-ylmethyl)amino]propanamide
CID 113139894

Frequently Asked Questions

What is the IUPAC name of lithium N,N-bis(pyridin-3-ylmethyl)sulfamate?
The IUPAC name of lithium N,N-bis(pyridin-3-ylmethyl)sulfamate (CID 153347507) is lithium N,N-bis(pyridin-3-ylmethyl)sulfamate.
What is the SMILES notation for lithium N,N-bis(pyridin-3-ylmethyl)sulfamate?
The canonical SMILES for lithium N,N-bis(pyridin-3-ylmethyl)sulfamate is O=S(=O)([O-])N(Cc1cccnc1)Cc1cccnc1.[Li+].
What is the InChIKey of lithium N,N-bis(pyridin-3-ylmethyl)sulfamate?
The InChIKey is MZYOCHABDJCWEI-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H13N3O3S.Li/c16-19(17,18)15(9-11-3-1-5-13-7-11)10-12-4-2-6-14-8-12;/h1-8H,9-10H2,(H,16,17,18);/q;+1/p-1.
What are the key properties of lithium N,N-bis(pyridin-3-ylmethyl)sulfamate?
lithium N,N-bis(pyridin-3-ylmethyl)sulfamate has a molecular weight of 285.25 g/mol, XLogP of -2.06, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for lithium N,N-bis(pyridin-3-ylmethyl)sulfamate is sourced from PubChem (CID 153347507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).