N-(3,4-dihydro-2H-chromen-4-yl)-3-fluoro-4-methylbenzenesulfonamide

C16H16FNO3S — CID 42960719

IUPACN-(3,4-dihydro-2H-chromen-4-yl)-3-fluoro-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC2CCOc3ccccc32)cc1F
InChIInChI=1S/C16H16FNO3S/c1-11-6-7-12(10-14(11)17)22(19,20)18-15-8-9-21-16-5-3-2-4-13(15)16/h2-7,10,15,18H,8-9H2,1H3
InChIKeyKBFNQHKYTQEOJL-UHFFFAOYSA-N
MW321.37 g/mol
LogP2.94
Rot. Bonds3

About N-(3,4-dihydro-2H-chromen-4-yl)-3-fluoro-4-methylbenzenesulfonamide

N-(3,4-dihydro-2H-chromen-4-yl)-3-fluoro-4-methylbenzenesulfonamide (PubChem CID 42960719) has the molecular formula C16H16FNO3S and a molecular weight of 321.37 g/mol. Its IUPAC name is N-(3,4-dihydro-2H-chromen-4-yl)-3-fluoro-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-(3,4-dihydro-2H-chromen-4-yl)-3-fluoro-4-methylbenzenesulfonamide
PubChem CID42960719
Molecular FormulaC16H16FNO3S
Molecular Weight321.37 g/mol
Exact Mass321.08
IUPAC NameN-(3,4-dihydro-2H-chromen-4-yl)-3-fluoro-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC2CCOc3ccccc32)cc1F
InChIInChI=1S/C16H16FNO3S/c1-11-6-7-12(10-14(11)17)22(19,20)18-15-8-9-21-16-5-3-2-4-13(15)16/h2-7,10,15,18H,8-9H2,1H3
InChIKeyKBFNQHKYTQEOJL-UHFFFAOYSA-N
XLogP2.94
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.37
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-[[(4R)-3,4-dihydro-2H-chromen-4-yl]sulfamoyl]-2-methylbenzamide
CID 34042955
N-(3,4-dihydro-2H-chromen-4-yl)-5-fluoro-2-methylbenzenesulfonamide
CID 42960718
N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-3-fluoro-4-methylbenzamide
CID 9091658
N-[(4R)-3,4-dihydro-2H-chromen-4-yl]methanesulfonamide
CID 94197081
N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
CID 33346649
N-(6-chloro-3,4-dihydro-2H-chromen-4-yl)-4-methylbenzenesulfonamide
CID 108783097
N-(3,4-dihydro-2H-chromen-4-ylmethyl)-3,4-dimethylbenzenesulfonamide
CID 126766920
5-(tert-butylsulfamoyl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-2-methylbenzamide
CID 31284339
N-(3,4-dihydro-2H-chromen-4-yl)-5-(ethylsulfamoyl)-2-fluorobenzamide
CID 47049200
N-(3,4-dihydro-2H-chromen-4-yl)-4-fluoro-N,3-dimethylbenzenesulfonamide
CID 110751222
N-(3,4-dihydro-2H-chromen-4-yl)-6-(2,2,2-trifluoroethoxy)pyridine-3-sulfonamide
CID 126768267
(4R)-4-[[methyl(propan-2-yl)sulfamoyl]amino]-3,4-dihydro-2H-chromene
CID 94026699

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dihydro-2H-chromen-4-yl)-3-fluoro-4-methylbenzenesulfonamide?
The IUPAC name of N-(3,4-dihydro-2H-chromen-4-yl)-3-fluoro-4-methylbenzenesulfonamide (CID 42960719) is N-(3,4-dihydro-2H-chromen-4-yl)-3-fluoro-4-methylbenzenesulfonamide.
What is the SMILES notation for N-(3,4-dihydro-2H-chromen-4-yl)-3-fluoro-4-methylbenzenesulfonamide?
The canonical SMILES for N-(3,4-dihydro-2H-chromen-4-yl)-3-fluoro-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NC2CCOc3ccccc32)cc1F.
What is the InChIKey of N-(3,4-dihydro-2H-chromen-4-yl)-3-fluoro-4-methylbenzenesulfonamide?
The InChIKey is KBFNQHKYTQEOJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FNO3S/c1-11-6-7-12(10-14(11)17)22(19,20)18-15-8-9-21-16-5-3-2-4-13(15)16/h2-7,10,15,18H,8-9H2,1H3.
What are the key properties of N-(3,4-dihydro-2H-chromen-4-yl)-3-fluoro-4-methylbenzenesulfonamide?
N-(3,4-dihydro-2H-chromen-4-yl)-3-fluoro-4-methylbenzenesulfonamide has a molecular weight of 321.37 g/mol, XLogP of 2.94, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dihydro-2H-chromen-4-yl)-3-fluoro-4-methylbenzenesulfonamide is sourced from PubChem (CID 42960719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).