4-[2-(5-chlorothiophen-2-yl)-2-oxoethoxy]-N,N-diethyl-3-nitrobenzenesulfonamide

C16H17ClN2O6S2 — CID 3948811

IUPAC4-[2-(5-chlorothiophen-2-yl)-2-oxoethoxy]-N,N-diethyl-3-nitrobenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(OCC(=O)c2ccc(Cl)s2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H17ClN2O6S2/c1-3-18(4-2)27(23,24)11-5-6-14(12(9-11)19(21)22)25-10-13(20)15-7-8-16(17)26-15/h5-9H,3-4,10H2,1-2H3
InChIKeyQDSVGYRSVYGSHC-UHFFFAOYSA-N
MW432.91 g/mol
LogP3.60
Rot. Bonds9

About 4-[2-(5-chlorothiophen-2-yl)-2-oxoethoxy]-N,N-diethyl-3-nitrobenzenesulfonamide

4-[2-(5-chlorothiophen-2-yl)-2-oxoethoxy]-N,N-diethyl-3-nitrobenzenesulfonamide (PubChem CID 3948811) has the molecular formula C16H17ClN2O6S2 and a molecular weight of 432.91 g/mol. Its IUPAC name is 4-[2-(5-chlorothiophen-2-yl)-2-oxoethoxy]-N,N-diethyl-3-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-[2-(5-chlorothiophen-2-yl)-2-oxoethoxy]-N,N-diethyl-3-nitrobenzenesulfonamide
PubChem CID3948811
Molecular FormulaC16H17ClN2O6S2
Molecular Weight432.91 g/mol
Exact Mass432.02
IUPAC Name4-[2-(5-chlorothiophen-2-yl)-2-oxoethoxy]-N,N-diethyl-3-nitrobenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(OCC(=O)c2ccc(Cl)s2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H17ClN2O6S2/c1-3-18(4-2)27(23,24)11-5-6-14(12(9-11)19(21)22)25-10-13(20)15-7-8-16(17)26-15/h5-9H,3-4,10H2,1-2H3
InChIKeyQDSVGYRSVYGSHC-UHFFFAOYSA-N
XLogP3.60
TPSA106.82 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.91
LogP ≤ 53.60
H-Bond Donors ≤ 50
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

4-[2-(2,5-dichlorothiophen-3-yl)-2-oxoethoxy]-N,N-diethyl-3-nitrobenzenesulfonamide
CID 24518504
2-[4-(diethylsulfamoyl)-2-nitrophenoxy]acetate
CID 7127670
2-[4-(diethylsulfamoyl)-2-nitrophenoxy]acetic acid
CID 3843135
2-(2-chloro-4-nitrophenoxy)-1-(5-chlorothiophen-2-yl)ethanone
CID 2510894
N,N-diethyl-3-nitro-4-(3-oxobutoxy)benzenesulfonamide
CID 7569788
2-[4-(diethylsulfamoyl)-2-nitrophenoxy]-N-(2-methylpropyl)acetamide
CID 4234441
2-[4-(diethylsulfamoyl)-2-nitrophenoxy]-N-(2,2,2-trifluoroethyl)acetamide
CID 4215025
N,N-diethyl-4-(2-methylpropoxy)-3-nitrobenzenesulfonamide
CID 7680375
N-(3-aminopropyl)-2-[4-(diethylsulfamoyl)-2-nitrophenoxy]acetamide
CID 119407055
N-[4-(diethylamino)phenyl]-2-[4-(diethylsulfamoyl)-2-nitrophenoxy]acetamide
CID 3953984
2-[4-(diethylsulfamoyl)-2-nitrophenoxy]-N-(propylcarbamoyl)acetamide
CID 5123407
4-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethoxy]-N,N-diethyl-3-nitrobenzenesulfonamide
CID 3331320

Frequently Asked Questions

What is the IUPAC name of 4-[2-(5-chlorothiophen-2-yl)-2-oxoethoxy]-N,N-diethyl-3-nitrobenzenesulfonamide?
The IUPAC name of 4-[2-(5-chlorothiophen-2-yl)-2-oxoethoxy]-N,N-diethyl-3-nitrobenzenesulfonamide (CID 3948811) is 4-[2-(5-chlorothiophen-2-yl)-2-oxoethoxy]-N,N-diethyl-3-nitrobenzenesulfonamide.
What is the SMILES notation for 4-[2-(5-chlorothiophen-2-yl)-2-oxoethoxy]-N,N-diethyl-3-nitrobenzenesulfonamide?
The canonical SMILES for 4-[2-(5-chlorothiophen-2-yl)-2-oxoethoxy]-N,N-diethyl-3-nitrobenzenesulfonamide is CCN(CC)S(=O)(=O)c1ccc(OCC(=O)c2ccc(Cl)s2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-[2-(5-chlorothiophen-2-yl)-2-oxoethoxy]-N,N-diethyl-3-nitrobenzenesulfonamide?
The InChIKey is QDSVGYRSVYGSHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN2O6S2/c1-3-18(4-2)27(23,24)11-5-6-14(12(9-11)19(21)22)25-10-13(20)15-7-8-16(17)26-15/h5-9H,3-4,10H2,1-2H3.
What are the key properties of 4-[2-(5-chlorothiophen-2-yl)-2-oxoethoxy]-N,N-diethyl-3-nitrobenzenesulfonamide?
4-[2-(5-chlorothiophen-2-yl)-2-oxoethoxy]-N,N-diethyl-3-nitrobenzenesulfonamide has a molecular weight of 432.91 g/mol, XLogP of 3.60, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(5-chlorothiophen-2-yl)-2-oxoethoxy]-N,N-diethyl-3-nitrobenzenesulfonamide is sourced from PubChem (CID 3948811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).