sodium 2-[butyl(methyl)carbamoyl]benzenesulfinate

C12H16NNaO3S — CID 165454901

IUPACsodium 2-[butyl(methyl)carbamoyl]benzenesulfinate
SMILESCCCCN(C)C(=O)c1ccccc1S(=O)[O-].[Na+]
InChIInChI=1S/C12H17NO3S.Na/c1-3-4-9-13(2)12(14)10-7-5-6-8-11(10)17(15)16;/h5-8H,3-4,9H2,1-2H3,(H,15,16);/q;+1/p-1
InChIKeyORHIBMBWXHGWJF-UHFFFAOYSA-M
MW277.32 g/mol
LogP-1.20
Rot. Bonds5

About sodium 2-[butyl(methyl)carbamoyl]benzenesulfinate

sodium 2-[butyl(methyl)carbamoyl]benzenesulfinate (PubChem CID 165454901) has the molecular formula C12H16NNaO3S and a molecular weight of 277.32 g/mol. Its IUPAC name is sodium 2-[butyl(methyl)carbamoyl]benzenesulfinate.

Molecular Properties

Compound Namesodium 2-[butyl(methyl)carbamoyl]benzenesulfinate
PubChem CID165454901
Molecular FormulaC12H16NNaO3S
Molecular Weight277.32 g/mol
Exact Mass277.07
IUPAC Namesodium 2-[butyl(methyl)carbamoyl]benzenesulfinate
SMILESCCCCN(C)C(=O)c1ccccc1S(=O)[O-].[Na+]
InChIInChI=1S/C12H17NO3S.Na/c1-3-4-9-13(2)12(14)10-7-5-6-8-11(10)17(15)16;/h5-8H,3-4,9H2,1-2H3,(H,15,16);/q;+1/p-1
InChIKeyORHIBMBWXHGWJF-UHFFFAOYSA-M
XLogP-1.20
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 5-1.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-2-(methylamino)-N-pentylbenzamide
CID 61375902
N-butyl-N-methyl-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 52773193
N-butyl-N-methyl-2-sulfanylidene-1H-pyridine-3-carboxamide
CID 52561835
2-formyl-N-heptyl-N-methylbenzamide
CID 144774360
2-hydroxy-N-methyl-N-propylbenzamide
CID 43271541
N-butyl-2,3-dimethoxy-N-methylbenzamide
CID 78796146
N,2-dimethyl-N-propylbenzamide;ethane
CID 142246396
1-hydroxy-2-[methyl(octadecyl)carbamoyl]-4-(sulfinatoamino)naphthalene
CID 57013458
3-amino-N-butyl-2-ethoxy-N-methylbenzamide
CID 113386345
1-N,2-N-bis(2-hydroxyethyl)-1-N,2-N-dimethylbenzene-1,2-dicarboxamide
CID 54303134
N-butyl-N-methyl-5-phenyl-1,2-oxazole-4-carboxamide
CID 110649323
N-butyl-N-methyl-2-(propylamino)pyridine-3-carboxamide
CID 62186071

Frequently Asked Questions

What is the IUPAC name of sodium 2-[butyl(methyl)carbamoyl]benzenesulfinate?
The IUPAC name of sodium 2-[butyl(methyl)carbamoyl]benzenesulfinate (CID 165454901) is sodium 2-[butyl(methyl)carbamoyl]benzenesulfinate.
What is the SMILES notation for sodium 2-[butyl(methyl)carbamoyl]benzenesulfinate?
The canonical SMILES for sodium 2-[butyl(methyl)carbamoyl]benzenesulfinate is CCCCN(C)C(=O)c1ccccc1S(=O)[O-].[Na+].
What is the InChIKey of sodium 2-[butyl(methyl)carbamoyl]benzenesulfinate?
The InChIKey is ORHIBMBWXHGWJF-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H17NO3S.Na/c1-3-4-9-13(2)12(14)10-7-5-6-8-11(10)17(15)16;/h5-8H,3-4,9H2,1-2H3,(H,15,16);/q;+1/p-1.
What are the key properties of sodium 2-[butyl(methyl)carbamoyl]benzenesulfinate?
sodium 2-[butyl(methyl)carbamoyl]benzenesulfinate has a molecular weight of 277.32 g/mol, XLogP of -1.20, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[butyl(methyl)carbamoyl]benzenesulfinate is sourced from PubChem (CID 165454901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).