sodium 2-[[4-(chloromethyl)benzoyl]amino]ethanesulfonate

C10H11ClNNaO4S — CID 20688335

IUPACsodium 2-[[4-(chloromethyl)benzoyl]amino]ethanesulfonate
SMILESO=C(NCCS(=O)(=O)[O-])c1ccc(CCl)cc1.[Na+]
InChIInChI=1S/C10H12ClNO4S.Na/c11-7-8-1-3-9(4-2-8)10(13)12-5-6-17(14,15)16;/h1-4H,5-7H2,(H,12,13)(H,14,15,16);/q;+1/p-1
InChIKeyCLHPCMBNMKUBDI-UHFFFAOYSA-M
MW299.71 g/mol
LogP-2.30
Rot. Bonds5

About sodium 2-[[4-(chloromethyl)benzoyl]amino]ethanesulfonate

sodium 2-[[4-(chloromethyl)benzoyl]amino]ethanesulfonate (PubChem CID 20688335) has the molecular formula C10H11ClNNaO4S and a molecular weight of 299.71 g/mol. Its IUPAC name is sodium 2-[[4-(chloromethyl)benzoyl]amino]ethanesulfonate.

Molecular Properties

Compound Namesodium 2-[[4-(chloromethyl)benzoyl]amino]ethanesulfonate
PubChem CID20688335
Molecular FormulaC10H11ClNNaO4S
Molecular Weight299.71 g/mol
Exact Mass299.00
IUPAC Namesodium 2-[[4-(chloromethyl)benzoyl]amino]ethanesulfonate
SMILESO=C(NCCS(=O)(=O)[O-])c1ccc(CCl)cc1.[Na+]
InChIInChI=1S/C10H12ClNO4S.Na/c11-7-8-1-3-9(4-2-8)10(13)12-5-6-17(14,15)16;/h1-4H,5-7H2,(H,12,13)(H,14,15,16);/q;+1/p-1
InChIKeyCLHPCMBNMKUBDI-UHFFFAOYSA-M
XLogP-2.30
TPSA86.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.71
LogP ≤ 5-2.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(chloromethyl)-N-(2-methylsulfonylethyl)benzamide
CID 54931961
4-(chloromethyl)-N-hexylbenzamide
CID 43168029
4-(chloromethyl)-N-[8-[4-(chloromethyl)phenyl]-8-oxooctyl]benzamide
CID 161399443
4-(chloromethyl)-N-[2-(2-hydroxyethoxy)ethyl]benzamide
CID 61251180
4-(chloromethyl)-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzamide
CID 63330313
2-[(4-ethylbenzoyl)amino]ethanesulfonic acid
CID 90066946
N-[2-(5-bromothiophen-2-yl)ethyl]-4-(chloromethyl)benzamide
CID 114138984
3-[[4-(chloromethyl)benzoyl]amino]propyl acetate
CID 135152215
4-(chloromethyl)-N-(2-propan-2-yloxyethyl)benzamide
CID 104759817
2-[(2-phenylacetyl)amino]ethanesulfonate
CID 2179692
4-(chloromethyl)-N-[[4-(hydroxymethyl)phenyl]methyl]benzamide
CID 107230293
4-(chloromethyl)-N-(3-morpholin-4-ylpropyl)benzamide
CID 43168028

Frequently Asked Questions

What is the IUPAC name of sodium 2-[[4-(chloromethyl)benzoyl]amino]ethanesulfonate?
The IUPAC name of sodium 2-[[4-(chloromethyl)benzoyl]amino]ethanesulfonate (CID 20688335) is sodium 2-[[4-(chloromethyl)benzoyl]amino]ethanesulfonate.
What is the SMILES notation for sodium 2-[[4-(chloromethyl)benzoyl]amino]ethanesulfonate?
The canonical SMILES for sodium 2-[[4-(chloromethyl)benzoyl]amino]ethanesulfonate is O=C(NCCS(=O)(=O)[O-])c1ccc(CCl)cc1.[Na+].
What is the InChIKey of sodium 2-[[4-(chloromethyl)benzoyl]amino]ethanesulfonate?
The InChIKey is CLHPCMBNMKUBDI-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H12ClNO4S.Na/c11-7-8-1-3-9(4-2-8)10(13)12-5-6-17(14,15)16;/h1-4H,5-7H2,(H,12,13)(H,14,15,16);/q;+1/p-1.
What are the key properties of sodium 2-[[4-(chloromethyl)benzoyl]amino]ethanesulfonate?
sodium 2-[[4-(chloromethyl)benzoyl]amino]ethanesulfonate has a molecular weight of 299.71 g/mol, XLogP of -2.30, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[[4-(chloromethyl)benzoyl]amino]ethanesulfonate is sourced from PubChem (CID 20688335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).