N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-4-nitrobenzenesulfonamide

C15H13FN2O4S2 — CID 51249468

IUPACN-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-4-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)NC2CCSc3ccc(F)cc32)cc1
InChIInChI=1S/C15H13FN2O4S2/c16-10-1-6-15-13(9-10)14(7-8-23-15)17-24(21,22)12-4-2-11(3-5-12)18(19)20/h1-6,9,14,17H,7-8H2
InChIKeyKEOJVXZDCQWQCF-UHFFFAOYSA-N
MW368.41 g/mol
LogP3.25
Rot. Bonds4

About N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-4-nitrobenzenesulfonamide

N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-4-nitrobenzenesulfonamide (PubChem CID 51249468) has the molecular formula C15H13FN2O4S2 and a molecular weight of 368.41 g/mol. Its IUPAC name is N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-4-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-4-nitrobenzenesulfonamide
PubChem CID51249468
Molecular FormulaC15H13FN2O4S2
Molecular Weight368.41 g/mol
Exact Mass368.03
IUPAC NameN-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-4-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)NC2CCSc3ccc(F)cc32)cc1
InChIInChI=1S/C15H13FN2O4S2/c16-10-1-6-15-13(9-10)14(7-8-23-15)17-24(21,22)12-4-2-11(3-5-12)18(19)20/h1-6,9,14,17H,7-8H2
InChIKeyKEOJVXZDCQWQCF-UHFFFAOYSA-N
XLogP3.25
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.41
LogP ≤ 53.25
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

dimethyl 5-[[(4R)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]sulfamoyl]benzene-1,3-dicarboxylate
CID 26541547
N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)propane-2-sulfonamide
CID 47371952
N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-2,4-dimethylbenzenesulfonamide
CID 42887686
1-cyclohexyl-N-[(4R)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]methanesulfonamide
CID 95733837
N-[(4R)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-3-methyl-[1,2]oxazolo[5,4-b]pyridine-5-sulfonamide
CID 52506312
N-[(4S)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-1-phenylmethanesulfonamide
CID 26541560
2-bromo-5-(cyclopropylsulfamoyl)-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)benzamide
CID 24516457
N-(3,4-dihydro-2H-thiochromen-4-yl)-2,5-difluorobenzenesulfonamide
CID 17486240
(4R)-6-fluoro-N-[(6-nitro-1,3-benzodioxol-5-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine
CID 95380317
N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)acetamide
CID 47121346
4-N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]benzene-1,4-disulfonamide
CID 26529063
N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-8-methylquinoline-5-sulfonamide
CID 55559714

Frequently Asked Questions

What is the IUPAC name of N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-4-nitrobenzenesulfonamide?
The IUPAC name of N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-4-nitrobenzenesulfonamide (CID 51249468) is N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-4-nitrobenzenesulfonamide.
What is the SMILES notation for N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-4-nitrobenzenesulfonamide?
The canonical SMILES for N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-4-nitrobenzenesulfonamide is O=[N+]([O-])c1ccc(S(=O)(=O)NC2CCSc3ccc(F)cc32)cc1.
What is the InChIKey of N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-4-nitrobenzenesulfonamide?
The InChIKey is KEOJVXZDCQWQCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13FN2O4S2/c16-10-1-6-15-13(9-10)14(7-8-23-15)17-24(21,22)12-4-2-11(3-5-12)18(19)20/h1-6,9,14,17H,7-8H2.
What are the key properties of N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-4-nitrobenzenesulfonamide?
N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-4-nitrobenzenesulfonamide has a molecular weight of 368.41 g/mol, XLogP of 3.25, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-4-nitrobenzenesulfonamide is sourced from PubChem (CID 51249468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).