N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-methylquinoline-8-sulfonamide

C19H17FN2O2S2 — CID 42941371

IUPACN-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-methylquinoline-8-sulfonamide
SMILESCc1cnc2c(S(=O)(=O)NC3CCSc4ccc(F)cc43)cccc2c1
InChIInChI=1S/C19H17FN2O2S2/c1-12-9-13-3-2-4-18(19(13)21-11-12)26(23,24)22-16-7-8-25-17-6-5-14(20)10-15(16)17/h2-6,9-11,16,22H,7-8H2,1H3
InChIKeyBBQCXKNOCLHVBK-UHFFFAOYSA-N
MW388.49 g/mol
LogP4.20
Rot. Bonds3

About N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-methylquinoline-8-sulfonamide

N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-methylquinoline-8-sulfonamide (PubChem CID 42941371) has the molecular formula C19H17FN2O2S2 and a molecular weight of 388.49 g/mol. Its IUPAC name is N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-methylquinoline-8-sulfonamide.

Molecular Properties

Compound NameN-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-methylquinoline-8-sulfonamide
PubChem CID42941371
Molecular FormulaC19H17FN2O2S2
Molecular Weight388.49 g/mol
Exact Mass388.07
IUPAC NameN-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-methylquinoline-8-sulfonamide
SMILESCc1cnc2c(S(=O)(=O)NC3CCSc4ccc(F)cc43)cccc2c1
InChIInChI=1S/C19H17FN2O2S2/c1-12-9-13-3-2-4-18(19(13)21-11-12)26(23,24)22-16-7-8-25-17-6-5-14(20)10-15(16)17/h2-6,9-11,16,22H,7-8H2,1H3
InChIKeyBBQCXKNOCLHVBK-UHFFFAOYSA-N
XLogP4.20
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.49
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-methylquinoline-8-sulfonamide?
The IUPAC name of N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-methylquinoline-8-sulfonamide (CID 42941371) is N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-methylquinoline-8-sulfonamide.
What is the SMILES notation for N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-methylquinoline-8-sulfonamide?
The canonical SMILES for N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-methylquinoline-8-sulfonamide is Cc1cnc2c(S(=O)(=O)NC3CCSc4ccc(F)cc43)cccc2c1.
What is the InChIKey of N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-methylquinoline-8-sulfonamide?
The InChIKey is BBQCXKNOCLHVBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN2O2S2/c1-12-9-13-3-2-4-18(19(13)21-11-12)26(23,24)22-16-7-8-25-17-6-5-14(20)10-15(16)17/h2-6,9-11,16,22H,7-8H2,1H3.
What are the key properties of N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-methylquinoline-8-sulfonamide?
N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-methylquinoline-8-sulfonamide has a molecular weight of 388.49 g/mol, XLogP of 4.20, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-methylquinoline-8-sulfonamide is sourced from PubChem (CID 42941371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).