N-[(3S)-1,1-dioxothian-3-yl]-2-methyl-6-nitrobenzenesulfonamide

C12H16N2O6S2 — CID 95321663

IUPACN-[(3S)-1,1-dioxothian-3-yl]-2-methyl-6-nitrobenzenesulfonamide
SMILESCc1cccc([N+](=O)[O-])c1S(=O)(=O)N[C@H]1CCCS(=O)(=O)C1
InChIInChI=1S/C12H16N2O6S2/c1-9-4-2-6-11(14(15)16)12(9)22(19,20)13-10-5-3-7-21(17,18)8-10/h2,4,6,10,13H,3,5,7-8H2,1H3/t10-/m0/s1
InChIKeySHYDLRORMMPDDR-JTQLQIEISA-N
MW348.40 g/mol
LogP0.76
Rot. Bonds4

About N-[(3S)-1,1-dioxothian-3-yl]-2-methyl-6-nitrobenzenesulfonamide

N-[(3S)-1,1-dioxothian-3-yl]-2-methyl-6-nitrobenzenesulfonamide (PubChem CID 95321663) has the molecular formula C12H16N2O6S2 and a molecular weight of 348.40 g/mol. Its IUPAC name is N-[(3S)-1,1-dioxothian-3-yl]-2-methyl-6-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[(3S)-1,1-dioxothian-3-yl]-2-methyl-6-nitrobenzenesulfonamide
PubChem CID95321663
Molecular FormulaC12H16N2O6S2
Molecular Weight348.40 g/mol
Exact Mass348.04
IUPAC NameN-[(3S)-1,1-dioxothian-3-yl]-2-methyl-6-nitrobenzenesulfonamide
SMILESCc1cccc([N+](=O)[O-])c1S(=O)(=O)N[C@H]1CCCS(=O)(=O)C1
InChIInChI=1S/C12H16N2O6S2/c1-9-4-2-6-11(14(15)16)12(9)22(19,20)13-10-5-3-7-21(17,18)8-10/h2,4,6,10,13H,3,5,7-8H2,1H3/t10-/m0/s1
InChIKeySHYDLRORMMPDDR-JTQLQIEISA-N
XLogP0.76
TPSA123.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 50.76
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

N-cyclopentyl-2-methyl-6-nitrobenzenesulfonamide
CID 47315253
N-(2-methyl-3-nitrophenyl)-1,1-dioxothian-3-amine
CID 63909898
N-[(3R)-1,1-dioxothiolan-3-yl]-3-methyl-4-nitrobenzenesulfonamide
CID 124741614
N-(1,1-dioxothiolan-3-yl)-4-methyl-3-nitrobenzenesulfonamide
CID 2876523
N,2-dimethyl-6-nitrobenzenesulfonamide
CID 43446418
3-[(1,1-dioxothian-3-yl)sulfamoyl]-4-methylthiophene-2-carboxylic acid
CID 102748810
N-[1-(2-methoxyphenyl)piperidin-3-yl]-2-methyl-6-nitrobenzenesulfonamide
CID 86966778
4-bromo-N-(1,1-dioxothian-3-yl)-3-methylbenzenesulfonamide
CID 63924383
2-cyclopropyl-2-[(2-methyl-6-nitrophenyl)sulfonylamino]acetic acid
CID 62695587
N-(2-amino-1-cyclohexylethyl)-2-methyl-6-nitrobenzenesulfonamide;hydrochloride
CID 119983834
2-methyl-N-[(2S)-3-methylbutan-2-yl]-6-nitrobenzenesulfonamide
CID 51946487
5-bromo-N-(1,1-dioxothian-3-yl)-2-methylbenzenesulfonamide
CID 63923380

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1,1-dioxothian-3-yl]-2-methyl-6-nitrobenzenesulfonamide?
The IUPAC name of N-[(3S)-1,1-dioxothian-3-yl]-2-methyl-6-nitrobenzenesulfonamide (CID 95321663) is N-[(3S)-1,1-dioxothian-3-yl]-2-methyl-6-nitrobenzenesulfonamide.
What is the SMILES notation for N-[(3S)-1,1-dioxothian-3-yl]-2-methyl-6-nitrobenzenesulfonamide?
The canonical SMILES for N-[(3S)-1,1-dioxothian-3-yl]-2-methyl-6-nitrobenzenesulfonamide is Cc1cccc([N+](=O)[O-])c1S(=O)(=O)N[C@H]1CCCS(=O)(=O)C1.
What is the InChIKey of N-[(3S)-1,1-dioxothian-3-yl]-2-methyl-6-nitrobenzenesulfonamide?
The InChIKey is SHYDLRORMMPDDR-JTQLQIEISA-N. The full InChI is InChI=1S/C12H16N2O6S2/c1-9-4-2-6-11(14(15)16)12(9)22(19,20)13-10-5-3-7-21(17,18)8-10/h2,4,6,10,13H,3,5,7-8H2,1H3/t10-/m0/s1.
What are the key properties of N-[(3S)-1,1-dioxothian-3-yl]-2-methyl-6-nitrobenzenesulfonamide?
N-[(3S)-1,1-dioxothian-3-yl]-2-methyl-6-nitrobenzenesulfonamide has a molecular weight of 348.40 g/mol, XLogP of 0.76, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1,1-dioxothian-3-yl]-2-methyl-6-nitrobenzenesulfonamide is sourced from PubChem (CID 95321663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).