4-(2,2-diethyl-1-oxo-1,4-thiazinan-4-yl)-N-methyl-3-nitrobenzenesulfonamide

C15H23N3O5S2 — CID 133479469

IUPAC4-(2,2-diethyl-1-oxo-1,4-thiazinan-4-yl)-N-methyl-3-nitrobenzenesulfonamide
SMILESCCC1(CC)CN(c2ccc(S(=O)(=O)NC)cc2[N+](=O)[O-])CCS1=O
InChIInChI=1S/C15H23N3O5S2/c1-4-15(5-2)11-17(8-9-24(15)21)13-7-6-12(25(22,23)16-3)10-14(13)18(19)20/h6-7,10,16H,4-5,8-9,11H2,1-3H3
InChIKeyGEKIWSHYYGQPLE-UHFFFAOYSA-N
MW389.50 g/mol
LogP1.63
Rot. Bonds6

About 4-(2,2-diethyl-1-oxo-1,4-thiazinan-4-yl)-N-methyl-3-nitrobenzenesulfonamide

4-(2,2-diethyl-1-oxo-1,4-thiazinan-4-yl)-N-methyl-3-nitrobenzenesulfonamide (PubChem CID 133479469) has the molecular formula C15H23N3O5S2 and a molecular weight of 389.50 g/mol. Its IUPAC name is 4-(2,2-diethyl-1-oxo-1,4-thiazinan-4-yl)-N-methyl-3-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-(2,2-diethyl-1-oxo-1,4-thiazinan-4-yl)-N-methyl-3-nitrobenzenesulfonamide
PubChem CID133479469
Molecular FormulaC15H23N3O5S2
Molecular Weight389.50 g/mol
Exact Mass389.11
IUPAC Name4-(2,2-diethyl-1-oxo-1,4-thiazinan-4-yl)-N-methyl-3-nitrobenzenesulfonamide
SMILESCCC1(CC)CN(c2ccc(S(=O)(=O)NC)cc2[N+](=O)[O-])CCS1=O
InChIInChI=1S/C15H23N3O5S2/c1-4-15(5-2)11-17(8-9-24(15)21)13-7-6-12(25(22,23)16-3)10-14(13)18(19)20/h6-7,10,16H,4-5,8-9,11H2,1-3H3
InChIKeyGEKIWSHYYGQPLE-UHFFFAOYSA-N
XLogP1.63
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 51.63
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-(2,4-dinitrophenyl)-2,2-diethyl-1,4-thiazinane 1-oxide
CID 133479761
4-(4-acetylpiperazin-1-yl)-N-methyl-3-nitrobenzenesulfonamide
CID 9279383
4-(4-fluoropiperidin-1-yl)-N-methyl-3-nitrobenzenesulfonamide
CID 67992994
N-methyl-4-(4-methylpiperidin-1-yl)-3-nitrobenzenesulfonamide
CID 9283312
2,2-diethyl-4-(2-fluoro-4-nitrophenyl)-1,4-thiazinane 1-oxide
CID 133479546
4-(4-benzylpiperazin-1-yl)-N-methyl-3-nitrobenzenesulfonamide
CID 9187044
1-[4-(methylsulfamoyl)-2-nitrophenyl]pyrrolidine-3-carboxylic acid
CID 120964052
N-methyl-3-nitro-4-spiro[1,2-dihydroindene-3,2'-morpholine]-4'-ylbenzenesulfonamide
CID 133413254
N-butyl-3-nitro-4-piperidin-1-ylbenzenesulfonamide
CID 21205326
4-(3-anilinopiperidin-1-yl)-N-methyl-3-nitrobenzenesulfonamide
CID 133363179
N-methyl-3-nitro-4-[4-(pyridin-2-ylmethyl)piperazin-1-yl]benzenesulfonamide
CID 55447351
4-(4-benzyl-5-methyl-1,4-diazepan-1-yl)-N-methyl-3-nitrobenzenesulfonamide
CID 133332385

Frequently Asked Questions

What is the IUPAC name of 4-(2,2-diethyl-1-oxo-1,4-thiazinan-4-yl)-N-methyl-3-nitrobenzenesulfonamide?
The IUPAC name of 4-(2,2-diethyl-1-oxo-1,4-thiazinan-4-yl)-N-methyl-3-nitrobenzenesulfonamide (CID 133479469) is 4-(2,2-diethyl-1-oxo-1,4-thiazinan-4-yl)-N-methyl-3-nitrobenzenesulfonamide.
What is the SMILES notation for 4-(2,2-diethyl-1-oxo-1,4-thiazinan-4-yl)-N-methyl-3-nitrobenzenesulfonamide?
The canonical SMILES for 4-(2,2-diethyl-1-oxo-1,4-thiazinan-4-yl)-N-methyl-3-nitrobenzenesulfonamide is CCC1(CC)CN(c2ccc(S(=O)(=O)NC)cc2[N+](=O)[O-])CCS1=O.
What is the InChIKey of 4-(2,2-diethyl-1-oxo-1,4-thiazinan-4-yl)-N-methyl-3-nitrobenzenesulfonamide?
The InChIKey is GEKIWSHYYGQPLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O5S2/c1-4-15(5-2)11-17(8-9-24(15)21)13-7-6-12(25(22,23)16-3)10-14(13)18(19)20/h6-7,10,16H,4-5,8-9,11H2,1-3H3.
What are the key properties of 4-(2,2-diethyl-1-oxo-1,4-thiazinan-4-yl)-N-methyl-3-nitrobenzenesulfonamide?
4-(2,2-diethyl-1-oxo-1,4-thiazinan-4-yl)-N-methyl-3-nitrobenzenesulfonamide has a molecular weight of 389.50 g/mol, XLogP of 1.63, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-diethyl-1-oxo-1,4-thiazinan-4-yl)-N-methyl-3-nitrobenzenesulfonamide is sourced from PubChem (CID 133479469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).