sodium 3-(2-methoxyanilino)propane-1-sulfonate

C10H14NNaO4S — CID 23689659

IUPACsodium 3-(2-methoxyanilino)propane-1-sulfonate
SMILESCOc1ccccc1NCCCS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C10H15NO4S.Na/c1-15-10-6-3-2-5-9(10)11-7-4-8-16(12,13)14;/h2-3,5-6,11H,4,7-8H2,1H3,(H,12,13,14);/q;+1/p-1
InChIKeyANMPUNASRSVCTA-UHFFFAOYSA-M
MW267.28 g/mol
LogP-1.95
Rot. Bonds6

About sodium 3-(2-methoxyanilino)propane-1-sulfonate

sodium 3-(2-methoxyanilino)propane-1-sulfonate (PubChem CID 23689659) has the molecular formula C10H14NNaO4S and a molecular weight of 267.28 g/mol. Its IUPAC name is sodium 3-(2-methoxyanilino)propane-1-sulfonate.

Molecular Properties

Compound Namesodium 3-(2-methoxyanilino)propane-1-sulfonate
PubChem CID23689659
Molecular FormulaC10H14NNaO4S
Molecular Weight267.28 g/mol
Exact Mass267.05
IUPAC Namesodium 3-(2-methoxyanilino)propane-1-sulfonate
SMILESCOc1ccccc1NCCCS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C10H15NO4S.Na/c1-15-10-6-3-2-5-9(10)11-7-4-8-16(12,13)14;/h2-3,5-6,11H,4,7-8H2,1H3,(H,12,13,14);/q;+1/p-1
InChIKeyANMPUNASRSVCTA-UHFFFAOYSA-M
XLogP-1.95
TPSA78.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 5-1.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 23692010
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CID 83156470
2-methoxy-N-(3-methylsulfanylpropyl)aniline
CID 28612222
N-(3-ethoxypropyl)-2-methoxyaniline
CID 65176309
3-(2-ethyl-3-methoxyanilino)propane-1-sulfonic acid
CID 87965707
2-(2-methoxyanilino)ethanol;2-methylbenzene-1,3-diol;sulfuric acid
CID 158141355
tert-butyl 3-(2-methoxyanilino)propanoate
CID 103231727
N'-(2-methoxyphenyl)-N-(4-methylphenyl)ethane-1,2-diamine
CID 54807142
2-methoxy-N-pent-3-ynylaniline
CID 104744047
2-methoxy-N-(2-propoxyethyl)aniline
CID 106451173
N-butyl-3-(2-methoxyanilino)propanamide
CID 109012291

Frequently Asked Questions

What is the IUPAC name of sodium 3-(2-methoxyanilino)propane-1-sulfonate?
The IUPAC name of sodium 3-(2-methoxyanilino)propane-1-sulfonate (CID 23689659) is sodium 3-(2-methoxyanilino)propane-1-sulfonate.
What is the SMILES notation for sodium 3-(2-methoxyanilino)propane-1-sulfonate?
The canonical SMILES for sodium 3-(2-methoxyanilino)propane-1-sulfonate is COc1ccccc1NCCCS(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 3-(2-methoxyanilino)propane-1-sulfonate?
The InChIKey is ANMPUNASRSVCTA-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H15NO4S.Na/c1-15-10-6-3-2-5-9(10)11-7-4-8-16(12,13)14;/h2-3,5-6,11H,4,7-8H2,1H3,(H,12,13,14);/q;+1/p-1.
What are the key properties of sodium 3-(2-methoxyanilino)propane-1-sulfonate?
sodium 3-(2-methoxyanilino)propane-1-sulfonate has a molecular weight of 267.28 g/mol, XLogP of -1.95, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-(2-methoxyanilino)propane-1-sulfonate is sourced from PubChem (CID 23689659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).