4-acetamido-6-nitrobenzene-1,3-disulfonyl chloride

C8H6Cl2N2O7S2 — CID 163601250

IUPAC4-acetamido-6-nitrobenzene-1,3-disulfonyl chloride
SMILESCC(=O)Nc1cc([N+](=O)[O-])c(S(=O)(=O)Cl)cc1S(=O)(=O)Cl
InChIInChI=1S/C8H6Cl2N2O7S2/c1-4(13)11-5-2-6(12(14)15)8(21(10,18)19)3-7(5)20(9,16)17/h2-3H,1H3,(H,11,13)
InChIKeyGXVPNYDWYKXCMO-UHFFFAOYSA-N
MW377.18 g/mol
LogP1.41
Rot. Bonds4

About 4-acetamido-6-nitrobenzene-1,3-disulfonyl chloride

4-acetamido-6-nitrobenzene-1,3-disulfonyl chloride (PubChem CID 163601250) has the molecular formula C8H6Cl2N2O7S2 and a molecular weight of 377.18 g/mol. Its IUPAC name is 4-acetamido-6-nitrobenzene-1,3-disulfonyl chloride.

Molecular Properties

Compound Name4-acetamido-6-nitrobenzene-1,3-disulfonyl chloride
PubChem CID163601250
Molecular FormulaC8H6Cl2N2O7S2
Molecular Weight377.18 g/mol
Exact Mass375.90
IUPAC Name4-acetamido-6-nitrobenzene-1,3-disulfonyl chloride
SMILESCC(=O)Nc1cc([N+](=O)[O-])c(S(=O)(=O)Cl)cc1S(=O)(=O)Cl
InChIInChI=1S/C8H6Cl2N2O7S2/c1-4(13)11-5-2-6(12(14)15)8(21(10,18)19)3-7(5)20(9,16)17/h2-3H,1H3,(H,11,13)
InChIKeyGXVPNYDWYKXCMO-UHFFFAOYSA-N
XLogP1.41
TPSA140.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.18
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-acetamido-5-chlorobenzene-1,4-disulfonyl chloride
CID 91622942
5-acetamido-8-nitronaphthalene-1-sulfonyl chloride
CID 121000680
N-(2,3,4-trifluoro-5-nitrophenyl)acetamide
CID 156686573
N-(2-chloro-4-fluoro-5-nitrophenyl)acetamide
CID 18365929
5-acetyl-2-methyl-3-nitrobenzenesulfonyl chloride
CID 43118916
methyl 3-chlorosulfonyl-2,6-difluoro-5-nitrobenzoate
CID 79773539
N-(2,5-dibromo-4-nitrophenyl)acetamide
CID 11325213
4-cyano-5-methyl-2-nitrobenzenesulfonyl chloride
CID 118799381
2-methyl-4-[(3-methyl-4-nitrophenyl)carbamoylamino]benzenesulfonyl chloride
CID 2759922
methyl 5-chloro-4-chlorosulfonyl-2-nitrobenzoate
CID 131511242
N-(4-chloro-5-ethyl-2-nitrophenyl)acetamide
CID 119091094
5-bromo-4-fluoro-2-nitrobenzenesulfonyl chloride
CID 86775488

Frequently Asked Questions

What is the IUPAC name of 4-acetamido-6-nitrobenzene-1,3-disulfonyl chloride?
The IUPAC name of 4-acetamido-6-nitrobenzene-1,3-disulfonyl chloride (CID 163601250) is 4-acetamido-6-nitrobenzene-1,3-disulfonyl chloride.
What is the SMILES notation for 4-acetamido-6-nitrobenzene-1,3-disulfonyl chloride?
The canonical SMILES for 4-acetamido-6-nitrobenzene-1,3-disulfonyl chloride is CC(=O)Nc1cc([N+](=O)[O-])c(S(=O)(=O)Cl)cc1S(=O)(=O)Cl.
What is the InChIKey of 4-acetamido-6-nitrobenzene-1,3-disulfonyl chloride?
The InChIKey is GXVPNYDWYKXCMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6Cl2N2O7S2/c1-4(13)11-5-2-6(12(14)15)8(21(10,18)19)3-7(5)20(9,16)17/h2-3H,1H3,(H,11,13).
What are the key properties of 4-acetamido-6-nitrobenzene-1,3-disulfonyl chloride?
4-acetamido-6-nitrobenzene-1,3-disulfonyl chloride has a molecular weight of 377.18 g/mol, XLogP of 1.41, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetamido-6-nitrobenzene-1,3-disulfonyl chloride is sourced from PubChem (CID 163601250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).