4-(4-nitrophenyl)-3,4-dihydro-1H-2lambda6,3-benzothiazine 2,2-dioxide

C14H12N2O4S — CID 617357

IUPAC4-(4-nitrophenyl)-3,4-dihydro-1H-2lambda6,3-benzothiazine 2,2-dioxide
SMILESO=[N+]([O-])c1ccc(C2NS(=O)(=O)Cc3ccccc32)cc1
InChIInChI=1S/C14H12N2O4S/c17-16(18)12-7-5-10(6-8-12)14-13-4-2-1-3-11(13)9-21(19,20)15-14/h1-8,14-15H,9H2
InChIKeySFUVCIHUHZHUDI-UHFFFAOYSA-N
MW304.33 g/mol
LogP2.12
Rot. Bonds2

About 4-(4-nitrophenyl)-3,4-dihydro-1H-2lambda6,3-benzothiazine 2,2-dioxide

4-(4-nitrophenyl)-3,4-dihydro-1H-2lambda6,3-benzothiazine 2,2-dioxide (PubChem CID 617357) has the molecular formula C14H12N2O4S and a molecular weight of 304.33 g/mol. Its IUPAC name is 4-(4-nitrophenyl)-3,4-dihydro-1H-2lambda6,3-benzothiazine 2,2-dioxide.

Molecular Properties

Compound Name4-(4-nitrophenyl)-3,4-dihydro-1H-2lambda6,3-benzothiazine 2,2-dioxide
PubChem CID617357
Molecular FormulaC14H12N2O4S
Molecular Weight304.33 g/mol
Exact Mass304.05
IUPAC Name4-(4-nitrophenyl)-3,4-dihydro-1H-2lambda6,3-benzothiazine 2,2-dioxide
SMILESO=[N+]([O-])c1ccc(C2NS(=O)(=O)Cc3ccccc32)cc1
InChIInChI=1S/C14H12N2O4S/c17-16(18)12-7-5-10(6-8-12)14-13-4-2-1-3-11(13)9-21(19,20)15-14/h1-8,14-15H,9H2
InChIKeySFUVCIHUHZHUDI-UHFFFAOYSA-N
XLogP2.12
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.33
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

(1S,3R)-1-methyl-3-(4-nitrophenyl)-3,4-dihydro-1H-isochromene
CID 15425708
(1S)-1-[(2S,3S)-2-(4-nitrophenyl)oxolan-3-yl]-1,3-dihydro-2-benzofuran
CID 102193376
1-nitro-4-[(1R,2R)-2-phenylcyclopropyl]benzene
CID 15891688
3-(4-nitrophenyl)-1,3-dihydroindol-2-one
CID 112758281
(3aR,4S,9bS)-4-(4-nitrophenyl)-2,3,3a,4,5,9b-hexahydro-1H-pyrrolo[3,2-c]quinoline
CID 127045848
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-[(4-nitrophenyl)methyl]methanamine
CID 60816147
(2R,4R)-4-methyl-2-(4-nitrophenyl)-1,2,3,4-tetrahydroquinazoline
CID 129404314
2,8-dinitro-6,12-diphenyl-5,6,11,12-tetrahydrobenzo[c][1,5]benzodiazocine
CID 102254993
3-(4-nitrophenyl)-3H-1-benzofuran-2-one
CID 11334299
(2R,5S)-2-(2-chlorophenyl)-5-(4-nitrophenyl)-1,3-oxazolidine
CID 726620
4-(4-nitrophenyl)azetidin-2-one
CID 55255418
2-(4-nitrophenyl)-1,3-benzodioxole
CID 53305093

Frequently Asked Questions

What is the IUPAC name of 4-(4-nitrophenyl)-3,4-dihydro-1H-2lambda6,3-benzothiazine 2,2-dioxide?
The IUPAC name of 4-(4-nitrophenyl)-3,4-dihydro-1H-2lambda6,3-benzothiazine 2,2-dioxide (CID 617357) is 4-(4-nitrophenyl)-3,4-dihydro-1H-2lambda6,3-benzothiazine 2,2-dioxide.
What is the SMILES notation for 4-(4-nitrophenyl)-3,4-dihydro-1H-2lambda6,3-benzothiazine 2,2-dioxide?
The canonical SMILES for 4-(4-nitrophenyl)-3,4-dihydro-1H-2lambda6,3-benzothiazine 2,2-dioxide is O=[N+]([O-])c1ccc(C2NS(=O)(=O)Cc3ccccc32)cc1.
What is the InChIKey of 4-(4-nitrophenyl)-3,4-dihydro-1H-2lambda6,3-benzothiazine 2,2-dioxide?
The InChIKey is SFUVCIHUHZHUDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O4S/c17-16(18)12-7-5-10(6-8-12)14-13-4-2-1-3-11(13)9-21(19,20)15-14/h1-8,14-15H,9H2.
What are the key properties of 4-(4-nitrophenyl)-3,4-dihydro-1H-2lambda6,3-benzothiazine 2,2-dioxide?
4-(4-nitrophenyl)-3,4-dihydro-1H-2lambda6,3-benzothiazine 2,2-dioxide has a molecular weight of 304.33 g/mol, XLogP of 2.12, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-nitrophenyl)-3,4-dihydro-1H-2lambda6,3-benzothiazine 2,2-dioxide is sourced from PubChem (CID 617357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).