N-(3,4-dihydro-1H-isochromen-1-yl)-4-methylbenzenesulfonamide

C16H17NO3S — CID 12943539

IUPACN-(3,4-dihydro-1H-isochromen-1-yl)-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC2OCCc3ccccc32)cc1
InChIInChI=1S/C16H17NO3S/c1-12-6-8-14(9-7-12)21(18,19)17-16-15-5-3-2-4-13(15)10-11-20-16/h2-9,16-17H,10-11H2,1H3
InChIKeyJXRRCUUAKKRPGD-UHFFFAOYSA-N
MW303.38 g/mol
LogP2.54
Rot. Bonds3

About N-(3,4-dihydro-1H-isochromen-1-yl)-4-methylbenzenesulfonamide

N-(3,4-dihydro-1H-isochromen-1-yl)-4-methylbenzenesulfonamide (PubChem CID 12943539) has the molecular formula C16H17NO3S and a molecular weight of 303.38 g/mol. Its IUPAC name is N-(3,4-dihydro-1H-isochromen-1-yl)-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-(3,4-dihydro-1H-isochromen-1-yl)-4-methylbenzenesulfonamide
PubChem CID12943539
Molecular FormulaC16H17NO3S
Molecular Weight303.38 g/mol
Exact Mass303.09
IUPAC NameN-(3,4-dihydro-1H-isochromen-1-yl)-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC2OCCc3ccccc32)cc1
InChIInChI=1S/C16H17NO3S/c1-12-6-8-14(9-7-12)21(18,19)17-16-15-5-3-2-4-13(15)10-11-20-16/h2-9,16-17H,10-11H2,1H3
InChIKeyJXRRCUUAKKRPGD-UHFFFAOYSA-N
XLogP2.54
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.38
LogP ≤ 52.54
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-1H-isochromen-1-yl)-4-methylbenzenesulfonamide?
The IUPAC name of N-(3,4-dihydro-1H-isochromen-1-yl)-4-methylbenzenesulfonamide (CID 12943539) is N-(3,4-dihydro-1H-isochromen-1-yl)-4-methylbenzenesulfonamide.
What is the SMILES notation for N-(3,4-dihydro-1H-isochromen-1-yl)-4-methylbenzenesulfonamide?
The canonical SMILES for N-(3,4-dihydro-1H-isochromen-1-yl)-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NC2OCCc3ccccc32)cc1.
What is the InChIKey of N-(3,4-dihydro-1H-isochromen-1-yl)-4-methylbenzenesulfonamide?
The InChIKey is JXRRCUUAKKRPGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO3S/c1-12-6-8-14(9-7-12)21(18,19)17-16-15-5-3-2-4-13(15)10-11-20-16/h2-9,16-17H,10-11H2,1H3.
What are the key properties of N-(3,4-dihydro-1H-isochromen-1-yl)-4-methylbenzenesulfonamide?
N-(3,4-dihydro-1H-isochromen-1-yl)-4-methylbenzenesulfonamide has a molecular weight of 303.38 g/mol, XLogP of 2.54, 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-1H-isochromen-1-yl)-4-methylbenzenesulfonamide is sourced from PubChem (CID 12943539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).