2-nitro-N-(1-oxothian-4-yl)benzenesulfonamide

C11H14N2O5S2 — CID 139050589

IUPAC2-nitro-N-(1-oxothian-4-yl)benzenesulfonamide
SMILESO=[N+]([O-])c1ccccc1S(=O)(=O)NC1CCS(=O)CC1
InChIInChI=1S/C11H14N2O5S2/c14-13(15)10-3-1-2-4-11(10)20(17,18)12-9-5-7-19(16)8-6-9/h1-4,9,12H,5-8H2
InChIKeyOMXSECMSNRNULO-UHFFFAOYSA-N
MW318.38 g/mol
LogP0.78
Rot. Bonds4

About 2-nitro-N-(1-oxothian-4-yl)benzenesulfonamide

2-nitro-N-(1-oxothian-4-yl)benzenesulfonamide (PubChem CID 139050589) has the molecular formula C11H14N2O5S2 and a molecular weight of 318.38 g/mol. Its IUPAC name is 2-nitro-N-(1-oxothian-4-yl)benzenesulfonamide.

Molecular Properties

Compound Name2-nitro-N-(1-oxothian-4-yl)benzenesulfonamide
PubChem CID139050589
Molecular FormulaC11H14N2O5S2
Molecular Weight318.38 g/mol
Exact Mass318.03
IUPAC Name2-nitro-N-(1-oxothian-4-yl)benzenesulfonamide
SMILESO=[N+]([O-])c1ccccc1S(=O)(=O)NC1CCS(=O)CC1
InChIInChI=1S/C11H14N2O5S2/c14-13(15)10-3-1-2-4-11(10)20(17,18)12-9-5-7-19(16)8-6-9/h1-4,9,12H,5-8H2
InChIKeyOMXSECMSNRNULO-UHFFFAOYSA-N
XLogP0.78
TPSA106.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.38
LogP ≤ 50.78
H-Bond Donors ≤ 51
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

2-nitro-N-(thian-4-yl)benzenesulfonamide
CID 70967975
2-nitro-N-(1-propylpiperidin-4-yl)benzenesulfonamide
CID 22772629
2-nitro-N-[(3R)-piperidin-3-yl]benzenesulfonamide;hydrochloride
CID 120723641
N-(1-benzylpiperidin-4-yl)-2-nitrobenzenesulfonamide;hydrochloride
CID 18197763
N-[(1S,2S)-2-hydroxycyclohexyl]-2-nitrobenzenesulfonamide
CID 101369255
N-[(1R,2R)-2-aminocyclopentyl]-2-nitrobenzenesulfonamide
CID 95037971
4-chloro-N-cyclopropyl-2-nitrobenzenesulfonamide
CID 5188456
N-(2-chlorocyclohexyl)-2-nitrobenzenesulfonamide
CID 106441995
N-cyclopentyloxy-2-nitrobenzenesulfonamide
CID 83228764
N-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-2-nitrobenzenesulfonamide
CID 6547002
2-nitro-N-(2-nitrophenyl)benzenesulfonamide
CID 2827773
2-methyl-3-nitro-N-piperidin-4-ylbenzenesulfonamide;hydrochloride
CID 119960629

Frequently Asked Questions

What is the IUPAC name of 2-nitro-N-(1-oxothian-4-yl)benzenesulfonamide?
The IUPAC name of 2-nitro-N-(1-oxothian-4-yl)benzenesulfonamide (CID 139050589) is 2-nitro-N-(1-oxothian-4-yl)benzenesulfonamide.
What is the SMILES notation for 2-nitro-N-(1-oxothian-4-yl)benzenesulfonamide?
The canonical SMILES for 2-nitro-N-(1-oxothian-4-yl)benzenesulfonamide is O=[N+]([O-])c1ccccc1S(=O)(=O)NC1CCS(=O)CC1.
What is the InChIKey of 2-nitro-N-(1-oxothian-4-yl)benzenesulfonamide?
The InChIKey is OMXSECMSNRNULO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O5S2/c14-13(15)10-3-1-2-4-11(10)20(17,18)12-9-5-7-19(16)8-6-9/h1-4,9,12H,5-8H2.
What are the key properties of 2-nitro-N-(1-oxothian-4-yl)benzenesulfonamide?
2-nitro-N-(1-oxothian-4-yl)benzenesulfonamide has a molecular weight of 318.38 g/mol, XLogP of 0.78, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-N-(1-oxothian-4-yl)benzenesulfonamide is sourced from PubChem (CID 139050589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).