N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-1-(4-methylphenyl)methanesulfonamide

C18H21NO3S — CID 90635543

IUPACN-(3,4-dihydro-1H-isochromen-3-ylmethyl)-1-(4-methylphenyl)methanesulfonamide
SMILESCc1ccc(CS(=O)(=O)NCC2Cc3ccccc3CO2)cc1
InChIInChI=1S/C18H21NO3S/c1-14-6-8-15(9-7-14)13-23(20,21)19-11-18-10-16-4-2-3-5-17(16)12-22-18/h2-9,18-19H,10-13H2,1H3
InChIKeyNGUSXVKSHCCTFV-UHFFFAOYSA-N
MW331.44 g/mol
LogP2.56
Rot. Bonds5

About N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-1-(4-methylphenyl)methanesulfonamide

N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-1-(4-methylphenyl)methanesulfonamide (PubChem CID 90635543) has the molecular formula C18H21NO3S and a molecular weight of 331.44 g/mol. Its IUPAC name is N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-1-(4-methylphenyl)methanesulfonamide.

Molecular Properties

Compound NameN-(3,4-dihydro-1H-isochromen-3-ylmethyl)-1-(4-methylphenyl)methanesulfonamide
PubChem CID90635543
Molecular FormulaC18H21NO3S
Molecular Weight331.44 g/mol
Exact Mass331.12
IUPAC NameN-(3,4-dihydro-1H-isochromen-3-ylmethyl)-1-(4-methylphenyl)methanesulfonamide
SMILESCc1ccc(CS(=O)(=O)NCC2Cc3ccccc3CO2)cc1
InChIInChI=1S/C18H21NO3S/c1-14-6-8-15(9-7-14)13-23(20,21)19-11-18-10-16-4-2-3-5-17(16)12-22-18/h2-9,18-19H,10-13H2,1H3
InChIKeyNGUSXVKSHCCTFV-UHFFFAOYSA-N
XLogP2.56
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 52.56
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-3-ylmethyl)-1-(4-methylphenyl)methanesulfonamide?
The IUPAC name of N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-1-(4-methylphenyl)methanesulfonamide (CID 90635543) is N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-1-(4-methylphenyl)methanesulfonamide.
What is the SMILES notation for N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-1-(4-methylphenyl)methanesulfonamide?
The canonical SMILES for N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-1-(4-methylphenyl)methanesulfonamide is Cc1ccc(CS(=O)(=O)NCC2Cc3ccccc3CO2)cc1.
What is the InChIKey of N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-1-(4-methylphenyl)methanesulfonamide?
The InChIKey is NGUSXVKSHCCTFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO3S/c1-14-6-8-15(9-7-14)13-23(20,21)19-11-18-10-16-4-2-3-5-17(16)12-22-18/h2-9,18-19H,10-13H2,1H3.
What are the key properties of N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-1-(4-methylphenyl)methanesulfonamide?
N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-1-(4-methylphenyl)methanesulfonamide has a molecular weight of 331.44 g/mol, XLogP of 2.56, 5 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-3-ylmethyl)-1-(4-methylphenyl)methanesulfonamide is sourced from PubChem (CID 90635543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).