2-bromo-5-(cyclopropylsulfamoyl)-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)benzamide

C19H18BrFN2O3S2 — CID 24516457

IUPAC2-bromo-5-(cyclopropylsulfamoyl)-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)benzamide
SMILESO=C(NC1CCSc2ccc(F)cc21)c1cc(S(=O)(=O)NC2CC2)ccc1Br
InChIInChI=1S/C19H18BrFN2O3S2/c20-16-5-4-13(28(25,26)23-12-2-3-12)10-14(16)19(24)22-17-7-8-27-18-6-1-11(21)9-15(17)18/h1,4-6,9-10,12,17,23H,2-3,7-8H2,(H,22,24)
InChIKeyWLCHTLMHQRDXTN-UHFFFAOYSA-N
MW485.40 g/mol
LogP4.00
Rot. Bonds5

About 2-bromo-5-(cyclopropylsulfamoyl)-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)benzamide

2-bromo-5-(cyclopropylsulfamoyl)-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)benzamide (PubChem CID 24516457) has the molecular formula C19H18BrFN2O3S2 and a molecular weight of 485.40 g/mol. Its IUPAC name is 2-bromo-5-(cyclopropylsulfamoyl)-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)benzamide.

Molecular Properties

Compound Name2-bromo-5-(cyclopropylsulfamoyl)-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)benzamide
PubChem CID24516457
Molecular FormulaC19H18BrFN2O3S2
Molecular Weight485.40 g/mol
Exact Mass483.99
IUPAC Name2-bromo-5-(cyclopropylsulfamoyl)-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)benzamide
SMILESO=C(NC1CCSc2ccc(F)cc21)c1cc(S(=O)(=O)NC2CC2)ccc1Br
InChIInChI=1S/C19H18BrFN2O3S2/c20-16-5-4-13(28(25,26)23-12-2-3-12)10-14(16)19(24)22-17-7-8-27-18-6-1-11(21)9-15(17)18/h1,4-6,9-10,12,17,23H,2-3,7-8H2,(H,22,24)
InChIKeyWLCHTLMHQRDXTN-UHFFFAOYSA-N
XLogP4.00
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.40
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(4R)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-2-methyl-5-methylsulfonylbenzamide
CID 51481709
N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-4-(cyclopropylsulfamoyl)benzamide
CID 46649804
N-[(4R)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-3,5-dimethylbenzamide
CID 26468733
N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-5-(furan-2-ylmethylsulfamoyl)-2-methylbenzamide
CID 55440616
2-bromo-5-(cyclopropylsulfamoyl)benzoate
CID 7128950
4-chloro-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-2-nitrobenzamide
CID 51247332
N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)acetamide
CID 47121346
N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-4-nitrobenzenesulfonamide
CID 51249468
dimethyl 5-[[(4R)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]sulfamoyl]benzene-1,3-dicarboxylate
CID 26541547
5-(dimethylsulfamoyl)-N-[(4R)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-2-morpholin-4-ylbenzamide
CID 26469062
N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1-methyl-4-(methylsulfamoyl)pyrrole-2-carboxamide
CID 51272867
1-cyclohexyl-3-[(4R)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]urea
CID 94453338

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-(cyclopropylsulfamoyl)-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)benzamide?
The IUPAC name of 2-bromo-5-(cyclopropylsulfamoyl)-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)benzamide (CID 24516457) is 2-bromo-5-(cyclopropylsulfamoyl)-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)benzamide.
What is the SMILES notation for 2-bromo-5-(cyclopropylsulfamoyl)-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)benzamide?
The canonical SMILES for 2-bromo-5-(cyclopropylsulfamoyl)-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)benzamide is O=C(NC1CCSc2ccc(F)cc21)c1cc(S(=O)(=O)NC2CC2)ccc1Br.
What is the InChIKey of 2-bromo-5-(cyclopropylsulfamoyl)-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)benzamide?
The InChIKey is WLCHTLMHQRDXTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrFN2O3S2/c20-16-5-4-13(28(25,26)23-12-2-3-12)10-14(16)19(24)22-17-7-8-27-18-6-1-11(21)9-15(17)18/h1,4-6,9-10,12,17,23H,2-3,7-8H2,(H,22,24).
What are the key properties of 2-bromo-5-(cyclopropylsulfamoyl)-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)benzamide?
2-bromo-5-(cyclopropylsulfamoyl)-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)benzamide has a molecular weight of 485.40 g/mol, XLogP of 4.00, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-(cyclopropylsulfamoyl)-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)benzamide is sourced from PubChem (CID 24516457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).