5-bromo-N-[(4S)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-2-methoxybenzenesulfonamide

C16H15BrFNO3S2 — CID 25472037

IUPAC5-bromo-N-[(4S)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-2-methoxybenzenesulfonamide
SMILESCOc1ccc(Br)cc1S(=O)(=O)N[C@H]1CCSc2c(F)cccc21
InChIInChI=1S/C16H15BrFNO3S2/c1-22-14-6-5-10(17)9-15(14)24(20,21)19-13-7-8-23-16-11(13)3-2-4-12(16)18/h2-6,9,13,19H,7-8H2,1H3/t13-/m0/s1
InChIKeyHUIJHLAGELUAHB-ZDUSSCGKSA-N
MW432.34 g/mol
LogP4.11
Rot. Bonds4

About 5-bromo-N-[(4S)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-2-methoxybenzenesulfonamide

5-bromo-N-[(4S)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-2-methoxybenzenesulfonamide (PubChem CID 25472037) has the molecular formula C16H15BrFNO3S2 and a molecular weight of 432.34 g/mol. Its IUPAC name is 5-bromo-N-[(4S)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-2-methoxybenzenesulfonamide.

Molecular Properties

Compound Name5-bromo-N-[(4S)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-2-methoxybenzenesulfonamide
PubChem CID25472037
Molecular FormulaC16H15BrFNO3S2
Molecular Weight432.34 g/mol
Exact Mass430.97
IUPAC Name5-bromo-N-[(4S)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-2-methoxybenzenesulfonamide
SMILESCOc1ccc(Br)cc1S(=O)(=O)N[C@H]1CCSc2c(F)cccc21
InChIInChI=1S/C16H15BrFNO3S2/c1-22-14-6-5-10(17)9-15(14)24(20,21)19-13-7-8-23-16-11(13)3-2-4-12(16)18/h2-6,9,13,19H,7-8H2,1H3/t13-/m0/s1
InChIKeyHUIJHLAGELUAHB-ZDUSSCGKSA-N
XLogP4.11
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.34
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 5-bromo-N-[(4S)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-2-methoxybenzenesulfonamide with MolForge

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Related Compounds

5-bromo-2-methoxy-N-(2-oxothiolan-3-yl)benzenesulfonamide
CID 25040467
2,3-dichloro-N-[(4R)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]benzenesulfonamide
CID 25487523
N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-2-methoxy-5-methylbenzenesulfonamide
CID 8799527
5-bromo-N-(2,3-dihydro-1H-inden-2-yl)-2-methoxybenzenesulfonamide
CID 3314811
1-(3,4-dimethoxyphenyl)-3-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)urea
CID 86914167
N-(4-bromo-2-chlorophenyl)-8-fluoro-3,4-dihydro-2H-thiochromen-4-amine
CID 43774949
N-(2,6-dibromo-4-methylphenyl)-8-fluoro-3,4-dihydro-2H-thiochromen-4-amine
CID 43773573
5-bromo-2-methoxy-N-[(4R)-2,2,7-trimethyl-3,4-dihydrochromen-4-yl]benzenesulfonamide
CID 100584043
N-(2-aminocyclohexyl)-5-bromo-2-methoxybenzenesulfonamide
CID 61038243
5-bromo-2-methoxy-N-(3-methylcyclobutyl)benzenesulfonamide
CID 113248092
N-(2,3-dihydro-1H-inden-1-yl)-2-fluoro-4,5-dimethoxybenzenesulfonamide
CID 55598185
5-bromo-N-[(1S)-1-cyclopropylethyl]-2-methoxybenzenesulfonamide
CID 8817191

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[(4S)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-2-methoxybenzenesulfonamide?
The IUPAC name of 5-bromo-N-[(4S)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-2-methoxybenzenesulfonamide (CID 25472037) is 5-bromo-N-[(4S)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-2-methoxybenzenesulfonamide.
What is the SMILES notation for 5-bromo-N-[(4S)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-2-methoxybenzenesulfonamide?
The canonical SMILES for 5-bromo-N-[(4S)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-2-methoxybenzenesulfonamide is COc1ccc(Br)cc1S(=O)(=O)N[C@H]1CCSc2c(F)cccc21.
What is the InChIKey of 5-bromo-N-[(4S)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-2-methoxybenzenesulfonamide?
The InChIKey is HUIJHLAGELUAHB-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H15BrFNO3S2/c1-22-14-6-5-10(17)9-15(14)24(20,21)19-13-7-8-23-16-11(13)3-2-4-12(16)18/h2-6,9,13,19H,7-8H2,1H3/t13-/m0/s1.
What are the key properties of 5-bromo-N-[(4S)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-2-methoxybenzenesulfonamide?
5-bromo-N-[(4S)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-2-methoxybenzenesulfonamide has a molecular weight of 432.34 g/mol, XLogP of 4.11, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[(4S)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-2-methoxybenzenesulfonamide is sourced from PubChem (CID 25472037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).