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

C17H18FNO3S — CID 42960725

IUPACN-(3,4-dihydro-2H-chromen-3-ylmethyl)-3-fluoro-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCC2COc3ccccc3C2)cc1F
InChIInChI=1S/C17H18FNO3S/c1-12-6-7-15(9-16(12)18)23(20,21)19-10-13-8-14-4-2-3-5-17(14)22-11-13/h2-7,9,13,19H,8,10-11H2,1H3
InChIKeyRCYAPEGVKPUSQS-UHFFFAOYSA-N
MW335.40 g/mol
LogP2.66
Rot. Bonds4

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

N-(3,4-dihydro-2H-chromen-3-ylmethyl)-3-fluoro-4-methylbenzenesulfonamide (PubChem CID 42960725) has the molecular formula C17H18FNO3S and a molecular weight of 335.40 g/mol. Its IUPAC name is N-(3,4-dihydro-2H-chromen-3-ylmethyl)-3-fluoro-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-(3,4-dihydro-2H-chromen-3-ylmethyl)-3-fluoro-4-methylbenzenesulfonamide
PubChem CID42960725
Molecular FormulaC17H18FNO3S
Molecular Weight335.40 g/mol
Exact Mass335.10
IUPAC NameN-(3,4-dihydro-2H-chromen-3-ylmethyl)-3-fluoro-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCC2COc3ccccc3C2)cc1F
InChIInChI=1S/C17H18FNO3S/c1-12-6-7-15(9-16(12)18)23(20,21)19-10-13-8-14-4-2-3-5-17(14)22-11-13/h2-7,9,13,19H,8,10-11H2,1H3
InChIKeyRCYAPEGVKPUSQS-UHFFFAOYSA-N
XLogP2.66
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(3,4-dihydro-2H-chromen-3-ylmethyl)-3-fluoro-4-methylbenzenesulfonamide?
The IUPAC name of N-(3,4-dihydro-2H-chromen-3-ylmethyl)-3-fluoro-4-methylbenzenesulfonamide (CID 42960725) is N-(3,4-dihydro-2H-chromen-3-ylmethyl)-3-fluoro-4-methylbenzenesulfonamide.
What is the SMILES notation for N-(3,4-dihydro-2H-chromen-3-ylmethyl)-3-fluoro-4-methylbenzenesulfonamide?
The canonical SMILES for N-(3,4-dihydro-2H-chromen-3-ylmethyl)-3-fluoro-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NCC2COc3ccccc3C2)cc1F.
What is the InChIKey of N-(3,4-dihydro-2H-chromen-3-ylmethyl)-3-fluoro-4-methylbenzenesulfonamide?
The InChIKey is RCYAPEGVKPUSQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FNO3S/c1-12-6-7-15(9-16(12)18)23(20,21)19-10-13-8-14-4-2-3-5-17(14)22-11-13/h2-7,9,13,19H,8,10-11H2,1H3.
What are the key properties of N-(3,4-dihydro-2H-chromen-3-ylmethyl)-3-fluoro-4-methylbenzenesulfonamide?
N-(3,4-dihydro-2H-chromen-3-ylmethyl)-3-fluoro-4-methylbenzenesulfonamide has a molecular weight of 335.40 g/mol, XLogP of 2.66, 4 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-3-ylmethyl)-3-fluoro-4-methylbenzenesulfonamide is sourced from PubChem (CID 42960725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).