5-acetamido-8-nitronaphthalene-1-sulfonyl chloride

C12H9ClN2O5S — CID 121000680

IUPAC5-acetamido-8-nitronaphthalene-1-sulfonyl chloride
SMILESCC(=O)Nc1ccc([N+](=O)[O-])c2c(S(=O)(=O)Cl)cccc12
InChIInChI=1S/C12H9ClN2O5S/c1-7(16)14-9-5-6-10(15(17)18)12-8(9)3-2-4-11(12)21(13,19)20/h2-6H,1H3,(H,14,16)
InChIKeyVVNNNXQATBFODZ-UHFFFAOYSA-N
MW328.73 g/mol
LogP2.63
Rot. Bonds3

About 5-acetamido-8-nitronaphthalene-1-sulfonyl chloride

5-acetamido-8-nitronaphthalene-1-sulfonyl chloride (PubChem CID 121000680) has the molecular formula C12H9ClN2O5S and a molecular weight of 328.73 g/mol. Its IUPAC name is 5-acetamido-8-nitronaphthalene-1-sulfonyl chloride.

Molecular Properties

Compound Name5-acetamido-8-nitronaphthalene-1-sulfonyl chloride
PubChem CID121000680
Molecular FormulaC12H9ClN2O5S
Molecular Weight328.73 g/mol
Exact Mass327.99
IUPAC Name5-acetamido-8-nitronaphthalene-1-sulfonyl chloride
SMILESCC(=O)Nc1ccc([N+](=O)[O-])c2c(S(=O)(=O)Cl)cccc12
InChIInChI=1S/C12H9ClN2O5S/c1-7(16)14-9-5-6-10(15(17)18)12-8(9)3-2-4-11(12)21(13,19)20/h2-6H,1H3,(H,14,16)
InChIKeyVVNNNXQATBFODZ-UHFFFAOYSA-N
XLogP2.63
TPSA106.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.73
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

N-(5-cyano-4-nitronaphthalen-1-yl)acetamide
CID 10264330
4-acetamido-6-nitrobenzene-1,3-disulfonyl chloride
CID 163601250
N-(8-acetamido-4,5-dinitro-9,10-dioxoanthracen-1-yl)acetamide
CID 5485377
2-hydroxy-3-nitrobenzenesulfonyl chloride
CID 55280798
N-(2,3-dimethyl-4-nitrophenyl)acetamide
CID 2931975
4,5-dinitro-N-propylnaphthalen-1-amine
CID 25215565
tert-butyl N-(4-nitronaphthalen-1-yl)carbamate
CID 15544597
N-[5-[3-(3-acetamido-4-nitrophenoxy)phenoxy]-2-nitrophenyl]acetamide
CID 142761150
N-(2-bromo-3-nitrophenyl)acetamide
CID 68518148
(4-acetamidonaphthalen-1-yl) 4-fluoro-3-nitrobenzenesulfonate
CID 100820691
5-hydroxy-8-[(4-methyl-2-nitrobenzoyl)amino]naphthalene-1-sulfonic acid
CID 57169216
N-(5-cyano-8-methyl-4-nitronaphthalen-1-yl)acetamide
CID 10061609

Frequently Asked Questions

What is the IUPAC name of 5-acetamido-8-nitronaphthalene-1-sulfonyl chloride?
The IUPAC name of 5-acetamido-8-nitronaphthalene-1-sulfonyl chloride (CID 121000680) is 5-acetamido-8-nitronaphthalene-1-sulfonyl chloride.
What is the SMILES notation for 5-acetamido-8-nitronaphthalene-1-sulfonyl chloride?
The canonical SMILES for 5-acetamido-8-nitronaphthalene-1-sulfonyl chloride is CC(=O)Nc1ccc([N+](=O)[O-])c2c(S(=O)(=O)Cl)cccc12.
What is the InChIKey of 5-acetamido-8-nitronaphthalene-1-sulfonyl chloride?
The InChIKey is VVNNNXQATBFODZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClN2O5S/c1-7(16)14-9-5-6-10(15(17)18)12-8(9)3-2-4-11(12)21(13,19)20/h2-6H,1H3,(H,14,16).
What are the key properties of 5-acetamido-8-nitronaphthalene-1-sulfonyl chloride?
5-acetamido-8-nitronaphthalene-1-sulfonyl chloride has a molecular weight of 328.73 g/mol, XLogP of 2.63, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetamido-8-nitronaphthalene-1-sulfonyl chloride is sourced from PubChem (CID 121000680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).