4-(1-amino-1-oxobutan-2-yl)oxy-2-methyl-5-nitrobenzenesulfonyl chloride

C11H13ClN2O6S — CID 82912550

IUPAC4-(1-amino-1-oxobutan-2-yl)oxy-2-methyl-5-nitrobenzenesulfonyl chloride
SMILESCCC(Oc1cc(C)c(S(=O)(=O)Cl)cc1[N+](=O)[O-])C(N)=O
InChIInChI=1S/C11H13ClN2O6S/c1-3-8(11(13)15)20-9-4-6(2)10(21(12,18)19)5-7(9)14(16)17/h4-5,8H,3H2,1-2H3,(H2,13,15)
InChIKeyZXNRVOHCSOBNIG-UHFFFAOYSA-N
MW336.75 g/mol
LogP1.47
Rot. Bonds6

About 4-(1-amino-1-oxobutan-2-yl)oxy-2-methyl-5-nitrobenzenesulfonyl chloride

4-(1-amino-1-oxobutan-2-yl)oxy-2-methyl-5-nitrobenzenesulfonyl chloride (PubChem CID 82912550) has the molecular formula C11H13ClN2O6S and a molecular weight of 336.75 g/mol. Its IUPAC name is 4-(1-amino-1-oxobutan-2-yl)oxy-2-methyl-5-nitrobenzenesulfonyl chloride.

Molecular Properties

Compound Name4-(1-amino-1-oxobutan-2-yl)oxy-2-methyl-5-nitrobenzenesulfonyl chloride
PubChem CID82912550
Molecular FormulaC11H13ClN2O6S
Molecular Weight336.75 g/mol
Exact Mass336.02
IUPAC Name4-(1-amino-1-oxobutan-2-yl)oxy-2-methyl-5-nitrobenzenesulfonyl chloride
SMILESCCC(Oc1cc(C)c(S(=O)(=O)Cl)cc1[N+](=O)[O-])C(N)=O
InChIInChI=1S/C11H13ClN2O6S/c1-3-8(11(13)15)20-9-4-6(2)10(21(12,18)19)5-7(9)14(16)17/h4-5,8H,3H2,1-2H3,(H2,13,15)
InChIKeyZXNRVOHCSOBNIG-UHFFFAOYSA-N
XLogP1.47
TPSA129.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.75
LogP ≤ 51.47
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

4-(1-cyanoethoxy)-2-methyl-5-nitrobenzenesulfonyl chloride
CID 82910295
4-but-3-en-2-yloxy-2-methyl-5-nitrobenzenesulfonyl chloride
CID 82910542
2-[5-(aminomethyl)-2-nitrophenoxy]butanamide
CID 62900391
4-(2-ethoxyethoxy)-2-methyl-5-nitrobenzenesulfonyl chloride
CID 43457147
2-[4-(hydroxymethyl)-2-nitrophenoxy]butanamide
CID 55132583
4-(1-amino-1-oxobutan-2-yl)oxy-3-nitrobenzoic acid
CID 62899104
4-(3-methoxypropoxy)-2-methyl-5-nitrobenzenesulfonyl chloride
CID 60925968
4-(3-fluoropropoxy)-2-methyl-5-nitrobenzenesulfonyl chloride
CID 81106790
4-(1-amino-1-oxobutan-2-yl)oxy-2,6-dimethylbenzenesulfonyl chloride
CID 82921535
2-[4-(ethylaminomethyl)-2-nitrophenoxy]butanamide
CID 62901529
2-(3-chloro-4-nitrophenoxy)butanamide
CID 62899545
4-but-3-enoxy-2-methyl-5-nitrobenzenesulfonyl chloride
CID 82910786

Frequently Asked Questions

What is the IUPAC name of 4-(1-amino-1-oxobutan-2-yl)oxy-2-methyl-5-nitrobenzenesulfonyl chloride?
The IUPAC name of 4-(1-amino-1-oxobutan-2-yl)oxy-2-methyl-5-nitrobenzenesulfonyl chloride (CID 82912550) is 4-(1-amino-1-oxobutan-2-yl)oxy-2-methyl-5-nitrobenzenesulfonyl chloride.
What is the SMILES notation for 4-(1-amino-1-oxobutan-2-yl)oxy-2-methyl-5-nitrobenzenesulfonyl chloride?
The canonical SMILES for 4-(1-amino-1-oxobutan-2-yl)oxy-2-methyl-5-nitrobenzenesulfonyl chloride is CCC(Oc1cc(C)c(S(=O)(=O)Cl)cc1[N+](=O)[O-])C(N)=O.
What is the InChIKey of 4-(1-amino-1-oxobutan-2-yl)oxy-2-methyl-5-nitrobenzenesulfonyl chloride?
The InChIKey is ZXNRVOHCSOBNIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN2O6S/c1-3-8(11(13)15)20-9-4-6(2)10(21(12,18)19)5-7(9)14(16)17/h4-5,8H,3H2,1-2H3,(H2,13,15).
What are the key properties of 4-(1-amino-1-oxobutan-2-yl)oxy-2-methyl-5-nitrobenzenesulfonyl chloride?
4-(1-amino-1-oxobutan-2-yl)oxy-2-methyl-5-nitrobenzenesulfonyl chloride has a molecular weight of 336.75 g/mol, XLogP of 1.47, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-amino-1-oxobutan-2-yl)oxy-2-methyl-5-nitrobenzenesulfonyl chloride is sourced from PubChem (CID 82912550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).