N-(1,1-dioxothiolan-3-yl)-4-methyl-3-nitrobenzenesulfonamide

C11H14N2O6S2 — CID 2876523

IUPACN-(1,1-dioxothiolan-3-yl)-4-methyl-3-nitrobenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC2CCS(=O)(=O)C2)cc1[N+](=O)[O-]
InChIInChI=1S/C11H14N2O6S2/c1-8-2-3-10(6-11(8)13(14)15)21(18,19)12-9-4-5-20(16,17)7-9/h2-3,6,9,12H,4-5,7H2,1H3
InChIKeyVREZRQGFADTZBR-UHFFFAOYSA-N
MW334.38 g/mol
LogP0.37
Rot. Bonds4

About N-(1,1-dioxothiolan-3-yl)-4-methyl-3-nitrobenzenesulfonamide

N-(1,1-dioxothiolan-3-yl)-4-methyl-3-nitrobenzenesulfonamide (PubChem CID 2876523) has the molecular formula C11H14N2O6S2 and a molecular weight of 334.38 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-4-methyl-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-4-methyl-3-nitrobenzenesulfonamide
PubChem CID2876523
Molecular FormulaC11H14N2O6S2
Molecular Weight334.38 g/mol
Exact Mass334.03
IUPAC NameN-(1,1-dioxothiolan-3-yl)-4-methyl-3-nitrobenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC2CCS(=O)(=O)C2)cc1[N+](=O)[O-]
InChIInChI=1S/C11H14N2O6S2/c1-8-2-3-10(6-11(8)13(14)15)21(18,19)12-9-4-5-20(16,17)7-9/h2-3,6,9,12H,4-5,7H2,1H3
InChIKeyVREZRQGFADTZBR-UHFFFAOYSA-N
XLogP0.37
TPSA123.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 50.37
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-[(3R)-1,1-dioxothiolan-3-yl]-3-methyl-4-nitrobenzenesulfonamide
CID 124741614
N-[(3R)-1,1-dioxothiolan-3-yl]-3-nitro-4-pyrrolidin-1-ylbenzenesulfonamide
CID 40588368
N-[(3S)-1,1-dioxothiolan-3-yl]-4-morpholin-4-yl-3-nitrobenzenesulfonamide
CID 40588367
4-cyano-N-(1,1-dioxothiolan-3-yl)-3-methylbenzenesulfonamide
CID 106832865
N-[(3S)-1,1-dioxothian-3-yl]-2-methyl-6-nitrobenzenesulfonamide
CID 95321663
N-(4-methylsulfonyl-2,6-dinitrophenyl)-1,1-dioxothiolan-3-amine
CID 4059509
N-(2-bromocyclopentyl)-4-methyl-3-nitrobenzenesulfonamide
CID 80662439
N-(1,1-dioxothiolan-3-yl)-2,4,6-trimethylbenzenesulfonamide
CID 45154252
4-bromo-N-(1,1-dioxothian-3-yl)-3-methylbenzenesulfonamide
CID 63924383
N-[(3S)-1,1-dioxothiolan-3-yl]benzenesulfonamide
CID 2407943
N-(1,1-dioxothiolan-3-yl)-4-fluoro-3-(methylaminomethyl)benzenesulfonamide
CID 106059838
2-chloro-N-(1,1-dioxothiolan-3-yl)-5-nitrobenzenesulfonamide
CID 43389408

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-4-methyl-3-nitrobenzenesulfonamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-4-methyl-3-nitrobenzenesulfonamide (CID 2876523) is N-(1,1-dioxothiolan-3-yl)-4-methyl-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-4-methyl-3-nitrobenzenesulfonamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-4-methyl-3-nitrobenzenesulfonamide is Cc1ccc(S(=O)(=O)NC2CCS(=O)(=O)C2)cc1[N+](=O)[O-].
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-4-methyl-3-nitrobenzenesulfonamide?
The InChIKey is VREZRQGFADTZBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O6S2/c1-8-2-3-10(6-11(8)13(14)15)21(18,19)12-9-4-5-20(16,17)7-9/h2-3,6,9,12H,4-5,7H2,1H3.
What are the key properties of N-(1,1-dioxothiolan-3-yl)-4-methyl-3-nitrobenzenesulfonamide?
N-(1,1-dioxothiolan-3-yl)-4-methyl-3-nitrobenzenesulfonamide has a molecular weight of 334.38 g/mol, XLogP of 0.37, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-4-methyl-3-nitrobenzenesulfonamide is sourced from PubChem (CID 2876523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).