2-[4-(methylamino)-4-oxobutoxy]-5-nitrobenzenesulfonyl chloride

C11H13ClN2O6S — CID 82912140

IUPAC2-[4-(methylamino)-4-oxobutoxy]-5-nitrobenzenesulfonyl chloride
SMILESCNC(=O)CCCOc1ccc([N+](=O)[O-])cc1S(=O)(=O)Cl
InChIInChI=1S/C11H13ClN2O6S/c1-13-11(15)3-2-6-20-9-5-4-8(14(16)17)7-10(9)21(12,18)19/h4-5,7H,2-3,6H2,1H3,(H,13,15)
InChIKeyTYVIABGOCATFFI-UHFFFAOYSA-N
MW336.75 g/mol
LogP1.43
Rot. Bonds7

About 2-[4-(methylamino)-4-oxobutoxy]-5-nitrobenzenesulfonyl chloride

2-[4-(methylamino)-4-oxobutoxy]-5-nitrobenzenesulfonyl chloride (PubChem CID 82912140) has the molecular formula C11H13ClN2O6S and a molecular weight of 336.75 g/mol. Its IUPAC name is 2-[4-(methylamino)-4-oxobutoxy]-5-nitrobenzenesulfonyl chloride.

Molecular Properties

Compound Name2-[4-(methylamino)-4-oxobutoxy]-5-nitrobenzenesulfonyl chloride
PubChem CID82912140
Molecular FormulaC11H13ClN2O6S
Molecular Weight336.75 g/mol
Exact Mass336.02
IUPAC Name2-[4-(methylamino)-4-oxobutoxy]-5-nitrobenzenesulfonyl chloride
SMILESCNC(=O)CCCOc1ccc([N+](=O)[O-])cc1S(=O)(=O)Cl
InChIInChI=1S/C11H13ClN2O6S/c1-13-11(15)3-2-6-20-9-5-4-8(14(16)17)7-10(9)21(12,18)19/h4-5,7H,2-3,6H2,1H3,(H,13,15)
InChIKeyTYVIABGOCATFFI-UHFFFAOYSA-N
XLogP1.43
TPSA115.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.75
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(4-methylpentoxy)-5-nitrobenzenesulfonyl chloride
CID 83156711
2-[(Z)-3-chloro-2-methylprop-2-enoxy]-5-nitrobenzenesulfonyl chloride
CID 106437227
3-chloro-4-[4-(methylamino)-4-oxobutoxy]benzenesulfonyl chloride
CID 82916549
5-fluoro-2-[3-(methylamino)-3-oxopropoxy]benzenesulfonyl chloride
CID 82910105
2-[2-[2-[2-(2-chlorosulfonyl-5-nitrophenoxy)ethoxy]ethoxy]ethoxy]-4-nitrobenzenesulfonyl chloride
CID 14341571
2-[2-(hydroxymethyl)-4-nitrophenoxy]-N-methylacetamide
CID 43472899
4-(4-fluoro-2-sulfamoylphenoxy)-N-methylbutanamide
CID 82915136
2-(4-methylpentoxy)-5-nitrobenzenesulfonamide
CID 83157782
4-[4-(ethylaminomethyl)-2-nitrophenoxy]-N-methylbutanamide
CID 63890093
2-ethoxy-5-[(4-nitrobenzoyl)amino]benzenesulfonyl chloride
CID 2758762
N-(2-methoxy-5-nitrophenyl)-4-(2-methoxyphenoxy)butanamide
CID 19181026
4-(2-chloro-4-formylphenoxy)-N-methylbutanamide
CID 63890999

Frequently Asked Questions

What is the IUPAC name of 2-[4-(methylamino)-4-oxobutoxy]-5-nitrobenzenesulfonyl chloride?
The IUPAC name of 2-[4-(methylamino)-4-oxobutoxy]-5-nitrobenzenesulfonyl chloride (CID 82912140) is 2-[4-(methylamino)-4-oxobutoxy]-5-nitrobenzenesulfonyl chloride.
What is the SMILES notation for 2-[4-(methylamino)-4-oxobutoxy]-5-nitrobenzenesulfonyl chloride?
The canonical SMILES for 2-[4-(methylamino)-4-oxobutoxy]-5-nitrobenzenesulfonyl chloride is CNC(=O)CCCOc1ccc([N+](=O)[O-])cc1S(=O)(=O)Cl.
What is the InChIKey of 2-[4-(methylamino)-4-oxobutoxy]-5-nitrobenzenesulfonyl chloride?
The InChIKey is TYVIABGOCATFFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN2O6S/c1-13-11(15)3-2-6-20-9-5-4-8(14(16)17)7-10(9)21(12,18)19/h4-5,7H,2-3,6H2,1H3,(H,13,15).
What are the key properties of 2-[4-(methylamino)-4-oxobutoxy]-5-nitrobenzenesulfonyl chloride?
2-[4-(methylamino)-4-oxobutoxy]-5-nitrobenzenesulfonyl chloride has a molecular weight of 336.75 g/mol, XLogP of 1.43, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(methylamino)-4-oxobutoxy]-5-nitrobenzenesulfonyl chloride is sourced from PubChem (CID 82912140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).