sodium 4-[(2-bromoacetyl)amino]benzenesulfonate

C8H7BrNNaO4S — CID 20688392

IUPACsodium 4-[(2-bromoacetyl)amino]benzenesulfonate
SMILESO=C(CBr)Nc1ccc(S(=O)(=O)[O-])cc1.[Na+]
InChIInChI=1S/C8H8BrNO4S.Na/c9-5-8(11)10-6-1-3-7(4-2-6)15(12,13)14;/h1-4H,5H2,(H,10,11)(H,12,13,14);/q;+1/p-1
InChIKeyYSEDNQRCHDLNAV-UHFFFAOYSA-M
MW316.11 g/mol
LogP-2.07
Rot. Bonds3

About sodium 4-[(2-bromoacetyl)amino]benzenesulfonate

sodium 4-[(2-bromoacetyl)amino]benzenesulfonate (PubChem CID 20688392) has the molecular formula C8H7BrNNaO4S and a molecular weight of 316.11 g/mol. Its IUPAC name is sodium 4-[(2-bromoacetyl)amino]benzenesulfonate.

Molecular Properties

Compound Namesodium 4-[(2-bromoacetyl)amino]benzenesulfonate
PubChem CID20688392
Molecular FormulaC8H7BrNNaO4S
Molecular Weight316.11 g/mol
Exact Mass314.92
IUPAC Namesodium 4-[(2-bromoacetyl)amino]benzenesulfonate
SMILESO=C(CBr)Nc1ccc(S(=O)(=O)[O-])cc1.[Na+]
InChIInChI=1S/C8H8BrNO4S.Na/c9-5-8(11)10-6-1-3-7(4-2-6)15(12,13)14;/h1-4H,5H2,(H,10,11)(H,12,13,14);/q;+1/p-1
InChIKeyYSEDNQRCHDLNAV-UHFFFAOYSA-M
XLogP-2.07
TPSA86.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.11
LogP ≤ 5-2.07
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

2-bromo-N-[4-(diethylsulfamoyl)phenyl]acetamide
CID 46736589
[4-[(2-bromoacetyl)amino]phenyl]carbamic acid
CID 18543497
2-bromo-N-[4-(ethylsulfonylamino)phenyl]acetamide
CID 63679707
2-bromo-N-[4-(carbamoylamino)phenyl]acetamide
CID 63680454
2-bromo-N-(4-methylphenyl)acetamide;ethane
CID 143583882
2-bromo-N-[4-(hydroxymethyl)phenyl]acetamide
CID 23625045
2-bromo-N-[6-[(2-bromoacetyl)amino]naphthalen-2-yl]acetamide
CID 146415877
barium(2+);bis(4-[[2-(4-methoxyphenyl)acetyl]amino]benzenesulfonate)
CID 45049422
2-bromo-N-(4-ethynylphenyl)acetamide
CID 147225223
2-bromo-N-[4-[2-[4-[(2-bromoacetyl)amino]phenyl]propan-2-yl]phenyl]acetamide
CID 153321957
potassium 4-(carbamothioylamino)benzenesulfonate
CID 119026270
2-bromo-N-phenylacetamide;cyclopropane
CID 174384645

Frequently Asked Questions

What is the IUPAC name of sodium 4-[(2-bromoacetyl)amino]benzenesulfonate?
The IUPAC name of sodium 4-[(2-bromoacetyl)amino]benzenesulfonate (CID 20688392) is sodium 4-[(2-bromoacetyl)amino]benzenesulfonate.
What is the SMILES notation for sodium 4-[(2-bromoacetyl)amino]benzenesulfonate?
The canonical SMILES for sodium 4-[(2-bromoacetyl)amino]benzenesulfonate is O=C(CBr)Nc1ccc(S(=O)(=O)[O-])cc1.[Na+].
What is the InChIKey of sodium 4-[(2-bromoacetyl)amino]benzenesulfonate?
The InChIKey is YSEDNQRCHDLNAV-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H8BrNO4S.Na/c9-5-8(11)10-6-1-3-7(4-2-6)15(12,13)14;/h1-4H,5H2,(H,10,11)(H,12,13,14);/q;+1/p-1.
What are the key properties of sodium 4-[(2-bromoacetyl)amino]benzenesulfonate?
sodium 4-[(2-bromoacetyl)amino]benzenesulfonate has a molecular weight of 316.11 g/mol, XLogP of -2.07, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-[(2-bromoacetyl)amino]benzenesulfonate is sourced from PubChem (CID 20688392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).