N-(3-amino-4-fluorophenyl)-6-methoxy-2-oxothiochromene-3-sulfonamide

C16H13FN2O4S2 — CID 66811468

IUPACN-(3-amino-4-fluorophenyl)-6-methoxy-2-oxothiochromene-3-sulfonamide
SMILESCOc1ccc2sc(=O)c(S(=O)(=O)Nc3ccc(F)c(N)c3)cc2c1
InChIInChI=1S/C16H13FN2O4S2/c1-23-11-3-5-14-9(6-11)7-15(16(20)24-14)25(21,22)19-10-2-4-12(17)13(18)8-10/h2-8,19H,18H2,1H3
InChIKeyXYXKKQAADOKFLX-UHFFFAOYSA-N
MW380.42 g/mol
LogP2.79
Rot. Bonds4

About N-(3-amino-4-fluorophenyl)-6-methoxy-2-oxothiochromene-3-sulfonamide

N-(3-amino-4-fluorophenyl)-6-methoxy-2-oxothiochromene-3-sulfonamide (PubChem CID 66811468) has the molecular formula C16H13FN2O4S2 and a molecular weight of 380.42 g/mol. Its IUPAC name is N-(3-amino-4-fluorophenyl)-6-methoxy-2-oxothiochromene-3-sulfonamide.

Molecular Properties

Compound NameN-(3-amino-4-fluorophenyl)-6-methoxy-2-oxothiochromene-3-sulfonamide
PubChem CID66811468
Molecular FormulaC16H13FN2O4S2
Molecular Weight380.42 g/mol
Exact Mass380.03
IUPAC NameN-(3-amino-4-fluorophenyl)-6-methoxy-2-oxothiochromene-3-sulfonamide
SMILESCOc1ccc2sc(=O)c(S(=O)(=O)Nc3ccc(F)c(N)c3)cc2c1
InChIInChI=1S/C16H13FN2O4S2/c1-23-11-3-5-14-9(6-11)7-15(16(20)24-14)25(21,22)19-10-2-4-12(17)13(18)8-10/h2-8,19H,18H2,1H3
InChIKeyXYXKKQAADOKFLX-UHFFFAOYSA-N
XLogP2.79
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.42
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

6-chloro-3-[[(E)-2-(4-methoxyphenyl)ethenyl]sulfonylmethylsulfonyl]thiochromen-2-one
CID 87164613
N-(3-amino-4-methylphenyl)-4-methoxy-2-methylbenzenesulfonamide
CID 39439925
N-(3,4-difluorophenyl)-2,4-dimethoxybenzenesulfonamide
CID 22773465
N-(3-amino-4-fluorophenyl)-3-fluoro-4-methoxybenzenesulfonamide
CID 43604875
N-(4-fluoro-3-methylphenyl)-2,4-dimethoxybenzenesulfonamide
CID 110776380
5-amino-2-chloro-4-fluoro-N-(3-methoxyphenyl)benzenesulfonamide
CID 61112072
2,3,4,5-tetrafluoro-N-(4-methoxyphenyl)benzenesulfonamide
CID 15485024
7-methoxy-3-[(7-methoxy-2-oxothiochromen-3-yl)sulfonylmethylsulfonyl]thiochromen-2-one
CID 87164611
5-amino-4-bromo-N-(4-methoxyphenyl)-2-methylbenzenesulfonamide
CID 114624857
2-amino-5-chloro-N-(4-fluoro-3-methoxyphenyl)benzenesulfonamide
CID 114837085
N-(3,4-difluorophenyl)-4-methoxy-2-nitrobenzenesulfonamide
CID 18148015
2,4-dimethoxy-N-(4-methoxyphenyl)benzenesulfonamide
CID 22774026

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-4-fluorophenyl)-6-methoxy-2-oxothiochromene-3-sulfonamide?
The IUPAC name of N-(3-amino-4-fluorophenyl)-6-methoxy-2-oxothiochromene-3-sulfonamide (CID 66811468) is N-(3-amino-4-fluorophenyl)-6-methoxy-2-oxothiochromene-3-sulfonamide.
What is the SMILES notation for N-(3-amino-4-fluorophenyl)-6-methoxy-2-oxothiochromene-3-sulfonamide?
The canonical SMILES for N-(3-amino-4-fluorophenyl)-6-methoxy-2-oxothiochromene-3-sulfonamide is COc1ccc2sc(=O)c(S(=O)(=O)Nc3ccc(F)c(N)c3)cc2c1.
What is the InChIKey of N-(3-amino-4-fluorophenyl)-6-methoxy-2-oxothiochromene-3-sulfonamide?
The InChIKey is XYXKKQAADOKFLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN2O4S2/c1-23-11-3-5-14-9(6-11)7-15(16(20)24-14)25(21,22)19-10-2-4-12(17)13(18)8-10/h2-8,19H,18H2,1H3.
What are the key properties of N-(3-amino-4-fluorophenyl)-6-methoxy-2-oxothiochromene-3-sulfonamide?
N-(3-amino-4-fluorophenyl)-6-methoxy-2-oxothiochromene-3-sulfonamide has a molecular weight of 380.42 g/mol, XLogP of 2.79, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-4-fluorophenyl)-6-methoxy-2-oxothiochromene-3-sulfonamide is sourced from PubChem (CID 66811468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).