N-[2-[[(6-fluoro-1,1-dioxo-2H-thiochromen-4-yl)amino]carbamoyl]phenyl]thiophene-2-sulfonamide

C20H16FN3O5S3 — CID 2694137

IUPACN-[2-[[(6-fluoro-1,1-dioxo-2H-thiochromen-4-yl)amino]carbamoyl]phenyl]thiophene-2-sulfonamide
SMILESO=C(NNC1=CCS(=O)(=O)c2ccc(F)cc21)c1ccccc1NS(=O)(=O)c1cccs1
InChIInChI=1S/C20H16FN3O5S3/c21-13-7-8-18-15(12-13)16(9-11-31(18,26)27)22-23-20(25)14-4-1-2-5-17(14)24-32(28,29)19-6-3-10-30-19/h1-10,12,22,24H,11H2,(H,23,25)
InChIKeyXDHOAJAGGDDFIF-UHFFFAOYSA-N
MW493.56 g/mol
LogP2.75
Rot. Bonds6

About N-[2-[[(6-fluoro-1,1-dioxo-2H-thiochromen-4-yl)amino]carbamoyl]phenyl]thiophene-2-sulfonamide

N-[2-[[(6-fluoro-1,1-dioxo-2H-thiochromen-4-yl)amino]carbamoyl]phenyl]thiophene-2-sulfonamide (PubChem CID 2694137) has the molecular formula C20H16FN3O5S3 and a molecular weight of 493.56 g/mol. Its IUPAC name is N-[2-[[(6-fluoro-1,1-dioxo-2H-thiochromen-4-yl)amino]carbamoyl]phenyl]thiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[2-[[(6-fluoro-1,1-dioxo-2H-thiochromen-4-yl)amino]carbamoyl]phenyl]thiophene-2-sulfonamide
PubChem CID2694137
Molecular FormulaC20H16FN3O5S3
Molecular Weight493.56 g/mol
Exact Mass493.02
IUPAC NameN-[2-[[(6-fluoro-1,1-dioxo-2H-thiochromen-4-yl)amino]carbamoyl]phenyl]thiophene-2-sulfonamide
SMILESO=C(NNC1=CCS(=O)(=O)c2ccc(F)cc21)c1ccccc1NS(=O)(=O)c1cccs1
InChIInChI=1S/C20H16FN3O5S3/c21-13-7-8-18-15(12-13)16(9-11-31(18,26)27)22-23-20(25)14-4-1-2-5-17(14)24-32(28,29)19-6-3-10-30-19/h1-10,12,22,24H,11H2,(H,23,25)
InChIKeyXDHOAJAGGDDFIF-UHFFFAOYSA-N
XLogP2.75
TPSA121.44 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.56
LogP ≤ 52.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[2-[[(6-fluoro-1,1-dioxo-2H-thiochromen-4-yl)amino]carbamoyl]phenyl]thiophene-2-sulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-[[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]carbamoyl]phenyl]thiophene-2-sulfonamide
CID 2352679
N-[2-[[(7-fluoro-2-methylquinoline-4-carbonyl)amino]carbamoyl]phenyl]thiophene-2-sulfonamide
CID 39459100
N-(2,6-dibromo-4-fluorophenyl)-2-(thiophen-2-ylsulfonylamino)benzamide
CID 2473604
2-(thiophen-2-ylsulfonylamino)benzamide
CID 769135
N-[2-[[(2-hydroxy-4-methylbenzoyl)amino]carbamoyl]phenyl]thiophene-2-sulfonamide
CID 30156853
N-[2-[[(2-methylcyclopropanecarbonyl)amino]carbamoyl]phenyl]thiophene-2-sulfonamide
CID 43016985
N-[2-[(5,6,7,8-tetrahydronaphthalene-2-carbonylamino)carbamoyl]phenyl]thiophene-2-sulfonamide
CID 27698726
N-[1-(5-fluoro-2-hydroxyphenyl)propylideneamino]-2-(thiophen-2-ylsulfonylamino)benzamide
CID 3451346
N-[2-[(4-fluorophenyl)sulfonylamino]phenyl]thiophene-2-sulfonamide
CID 8505367
N-[4-fluoro-2-(thiophen-2-ylsulfonylamino)phenyl]thiophene-2-sulfonamide
CID 70133210
N-[2-[[[2-(2,4-dichlorophenyl)acetyl]amino]carbamoyl]phenyl]thiophene-2-sulfonamide
CID 25497195
N-[2-[[(2-cyclohexylacetyl)amino]carbamoyl]phenyl]thiophene-2-sulfonamide
CID 46652903

Frequently Asked Questions

What is the IUPAC name of N-[2-[[(6-fluoro-1,1-dioxo-2H-thiochromen-4-yl)amino]carbamoyl]phenyl]thiophene-2-sulfonamide?
The IUPAC name of N-[2-[[(6-fluoro-1,1-dioxo-2H-thiochromen-4-yl)amino]carbamoyl]phenyl]thiophene-2-sulfonamide (CID 2694137) is N-[2-[[(6-fluoro-1,1-dioxo-2H-thiochromen-4-yl)amino]carbamoyl]phenyl]thiophene-2-sulfonamide.
What is the SMILES notation for N-[2-[[(6-fluoro-1,1-dioxo-2H-thiochromen-4-yl)amino]carbamoyl]phenyl]thiophene-2-sulfonamide?
The canonical SMILES for N-[2-[[(6-fluoro-1,1-dioxo-2H-thiochromen-4-yl)amino]carbamoyl]phenyl]thiophene-2-sulfonamide is O=C(NNC1=CCS(=O)(=O)c2ccc(F)cc21)c1ccccc1NS(=O)(=O)c1cccs1.
What is the InChIKey of N-[2-[[(6-fluoro-1,1-dioxo-2H-thiochromen-4-yl)amino]carbamoyl]phenyl]thiophene-2-sulfonamide?
The InChIKey is XDHOAJAGGDDFIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FN3O5S3/c21-13-7-8-18-15(12-13)16(9-11-31(18,26)27)22-23-20(25)14-4-1-2-5-17(14)24-32(28,29)19-6-3-10-30-19/h1-10,12,22,24H,11H2,(H,23,25).
What are the key properties of N-[2-[[(6-fluoro-1,1-dioxo-2H-thiochromen-4-yl)amino]carbamoyl]phenyl]thiophene-2-sulfonamide?
N-[2-[[(6-fluoro-1,1-dioxo-2H-thiochromen-4-yl)amino]carbamoyl]phenyl]thiophene-2-sulfonamide has a molecular weight of 493.56 g/mol, XLogP of 2.75, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(6-fluoro-1,1-dioxo-2H-thiochromen-4-yl)amino]carbamoyl]phenyl]thiophene-2-sulfonamide is sourced from PubChem (CID 2694137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).