4-acetamido-5-methoxy-2-methyl-3-nitrobenzenesulfonyl chloride

C10H11ClN2O6S — CID 172969481

IUPAC4-acetamido-5-methoxy-2-methyl-3-nitrobenzenesulfonyl chloride
SMILESCOc1cc(S(=O)(=O)Cl)c(C)c([N+](=O)[O-])c1NC(C)=O
InChIInChI=1S/C10H11ClN2O6S/c1-5-8(20(11,17)18)4-7(19-3)9(12-6(2)14)10(5)13(15)16/h4H,1-3H3,(H,12,14)
InChIKeyPLPHOCJZKAWPCG-UHFFFAOYSA-N
MW322.73 g/mol
LogP1.80
Rot. Bonds4

About 4-acetamido-5-methoxy-2-methyl-3-nitrobenzenesulfonyl chloride

4-acetamido-5-methoxy-2-methyl-3-nitrobenzenesulfonyl chloride (PubChem CID 172969481) has the molecular formula C10H11ClN2O6S and a molecular weight of 322.73 g/mol. Its IUPAC name is 4-acetamido-5-methoxy-2-methyl-3-nitrobenzenesulfonyl chloride.

Molecular Properties

Compound Name4-acetamido-5-methoxy-2-methyl-3-nitrobenzenesulfonyl chloride
PubChem CID172969481
Molecular FormulaC10H11ClN2O6S
Molecular Weight322.73 g/mol
Exact Mass322.00
IUPAC Name4-acetamido-5-methoxy-2-methyl-3-nitrobenzenesulfonyl chloride
SMILESCOc1cc(S(=O)(=O)Cl)c(C)c([N+](=O)[O-])c1NC(C)=O
InChIInChI=1S/C10H11ClN2O6S/c1-5-8(20(11,17)18)4-7(19-3)9(12-6(2)14)10(5)13(15)16/h4H,1-3H3,(H,12,14)
InChIKeyPLPHOCJZKAWPCG-UHFFFAOYSA-N
XLogP1.80
TPSA115.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.73
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

methyl 2-chlorosulfonyl-4-methoxy-5-nitrobenzoate
CID 167459516
2,4-dimethoxy-3-nitrobenzenesulfonyl chloride
CID 172968951
4,5-difluoro-2-methyl-3-nitrobenzenesulfonyl chloride
CID 131613440
tert-butyl N-(5-methoxy-2,4-dimethyl-3-nitrophenyl)carbamate
CID 170637976
4-acetamido-6-nitrobenzene-1,3-disulfonyl chloride
CID 163601250
5-acetyl-2-methyl-3-nitrobenzenesulfonyl chloride
CID 43118916
3-acetamido-5-amino-4-methyl-2-nitrobenzoic acid
CID 3860825
2-methyl-5-nitro-3-(propan-2-ylcarbamoyl)benzenesulfonyl chloride
CID 65368839
N-(3,4,6-trichloro-2-nitrophenyl)acetamide
CID 4582781
N-(3-acetamido-6-methyl-2,4-dinitrophenyl)acetamide
CID 102249243
methyl 6-chlorosulfonyl-3-fluoro-2-nitrobenzoate
CID 172969892
2-bromo-4-methoxy-5-nitrobenzenesulfonyl chloride
CID 171005589

Frequently Asked Questions

What is the IUPAC name of 4-acetamido-5-methoxy-2-methyl-3-nitrobenzenesulfonyl chloride?
The IUPAC name of 4-acetamido-5-methoxy-2-methyl-3-nitrobenzenesulfonyl chloride (CID 172969481) is 4-acetamido-5-methoxy-2-methyl-3-nitrobenzenesulfonyl chloride.
What is the SMILES notation for 4-acetamido-5-methoxy-2-methyl-3-nitrobenzenesulfonyl chloride?
The canonical SMILES for 4-acetamido-5-methoxy-2-methyl-3-nitrobenzenesulfonyl chloride is COc1cc(S(=O)(=O)Cl)c(C)c([N+](=O)[O-])c1NC(C)=O.
What is the InChIKey of 4-acetamido-5-methoxy-2-methyl-3-nitrobenzenesulfonyl chloride?
The InChIKey is PLPHOCJZKAWPCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClN2O6S/c1-5-8(20(11,17)18)4-7(19-3)9(12-6(2)14)10(5)13(15)16/h4H,1-3H3,(H,12,14).
What are the key properties of 4-acetamido-5-methoxy-2-methyl-3-nitrobenzenesulfonyl chloride?
4-acetamido-5-methoxy-2-methyl-3-nitrobenzenesulfonyl chloride has a molecular weight of 322.73 g/mol, XLogP of 1.80, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetamido-5-methoxy-2-methyl-3-nitrobenzenesulfonyl chloride is sourced from PubChem (CID 172969481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).