N,N-dimethyl-3-nitro-4-(2-oxobutyl)benzenesulfonamide

C12H16N2O5S — CID 63198674

IUPACN,N-dimethyl-3-nitro-4-(2-oxobutyl)benzenesulfonamide
SMILESCCC(=O)Cc1ccc(S(=O)(=O)N(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C12H16N2O5S/c1-4-10(15)7-9-5-6-11(8-12(9)14(16)17)20(18,19)13(2)3/h5-6,8H,4,7H2,1-3H3
InChIKeyLCSKDTMSLAUCSM-UHFFFAOYSA-N
MW300.34 g/mol
LogP1.37
Rot. Bonds6

About N,N-dimethyl-3-nitro-4-(2-oxobutyl)benzenesulfonamide

N,N-dimethyl-3-nitro-4-(2-oxobutyl)benzenesulfonamide (PubChem CID 63198674) has the molecular formula C12H16N2O5S and a molecular weight of 300.34 g/mol. Its IUPAC name is N,N-dimethyl-3-nitro-4-(2-oxobutyl)benzenesulfonamide.

Molecular Properties

Compound NameN,N-dimethyl-3-nitro-4-(2-oxobutyl)benzenesulfonamide
PubChem CID63198674
Molecular FormulaC12H16N2O5S
Molecular Weight300.34 g/mol
Exact Mass300.08
IUPAC NameN,N-dimethyl-3-nitro-4-(2-oxobutyl)benzenesulfonamide
SMILESCCC(=O)Cc1ccc(S(=O)(=O)N(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C12H16N2O5S/c1-4-10(15)7-9-5-6-11(8-12(9)14(16)17)20(18,19)13(2)3/h5-6,8H,4,7H2,1-3H3
InChIKeyLCSKDTMSLAUCSM-UHFFFAOYSA-N
XLogP1.37
TPSA97.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.34
LogP ≤ 51.37
H-Bond Donors ≤ 50
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

4-(2-chloropropyl)-N,N-dimethyl-3-nitrobenzenesulfonamide
CID 63205710
2-[4-(dimethylsulfamoyl)-2-nitrophenyl]sulfanylacetic acid
CID 43235168
methyl 3-[4-[methyl(phenyl)sulfamoyl]-2-nitrophenyl]-2-oxopropanoate
CID 71099945
2-(4-methylsulfonyl-2-nitrophenyl)acetic acid
CID 26967608
4-(1-hydroxypropan-2-ylsulfanyl)-N,N-dimethyl-3-nitrobenzenesulfonamide
CID 115701984
methyl 3-[4-[methyl-[4-(trifluoromethyl)phenyl]sulfamoyl]-2-nitrophenyl]-2-oxopropanoate
CID 162538497
1-(4,5-dimethoxy-2-nitrophenyl)butan-2-one
CID 83008688
3-amino-4-hydroxy-N,N-dimethyl-5-nitrobenzenesulfonamide
CID 54042342
4-(2-aminoethylamino)-N,N-dimethyl-3-nitrobenzenesulfonamide
CID 43162671
4-(2-aminoethoxy)-N,N-dimethyl-3-nitrobenzenesulfonamide
CID 55065259
1-(3-fluoro-2-hydroxy-5-nitrophenyl)butan-2-one
CID 174749401
4-hydroxy-N-methyl-N-(2-methylbutan-2-yl)-3-nitrobenzenesulfonamide
CID 63958971

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-3-nitro-4-(2-oxobutyl)benzenesulfonamide?
The IUPAC name of N,N-dimethyl-3-nitro-4-(2-oxobutyl)benzenesulfonamide (CID 63198674) is N,N-dimethyl-3-nitro-4-(2-oxobutyl)benzenesulfonamide.
What is the SMILES notation for N,N-dimethyl-3-nitro-4-(2-oxobutyl)benzenesulfonamide?
The canonical SMILES for N,N-dimethyl-3-nitro-4-(2-oxobutyl)benzenesulfonamide is CCC(=O)Cc1ccc(S(=O)(=O)N(C)C)cc1[N+](=O)[O-].
What is the InChIKey of N,N-dimethyl-3-nitro-4-(2-oxobutyl)benzenesulfonamide?
The InChIKey is LCSKDTMSLAUCSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O5S/c1-4-10(15)7-9-5-6-11(8-12(9)14(16)17)20(18,19)13(2)3/h5-6,8H,4,7H2,1-3H3.
What are the key properties of N,N-dimethyl-3-nitro-4-(2-oxobutyl)benzenesulfonamide?
N,N-dimethyl-3-nitro-4-(2-oxobutyl)benzenesulfonamide has a molecular weight of 300.34 g/mol, XLogP of 1.37, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-3-nitro-4-(2-oxobutyl)benzenesulfonamide is sourced from PubChem (CID 63198674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).