N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonamide

C20H27NO4S — CID 90635548

IUPACN-(3,4-dihydro-1H-isochromen-3-ylmethyl)-1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonamide
SMILESCC1(C)C2CCC1(CS(=O)(=O)NCC1Cc3ccccc3CO1)C(=O)C2
InChIInChI=1S/C20H27NO4S/c1-19(2)16-7-8-20(19,18(22)10-16)13-26(23,24)21-11-17-9-14-5-3-4-6-15(14)12-25-17/h3-6,16-17,21H,7-13H2,1-2H3
InChIKeyCVBNPCANVKZSRO-UHFFFAOYSA-N
MW377.51 g/mol
LogP2.44
Rot. Bonds5

About N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonamide

N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonamide (PubChem CID 90635548) has the molecular formula C20H27NO4S and a molecular weight of 377.51 g/mol. Its IUPAC name is N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonamide.

Molecular Properties

Compound NameN-(3,4-dihydro-1H-isochromen-3-ylmethyl)-1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonamide
PubChem CID90635548
Molecular FormulaC20H27NO4S
Molecular Weight377.51 g/mol
Exact Mass377.17
IUPAC NameN-(3,4-dihydro-1H-isochromen-3-ylmethyl)-1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonamide
SMILESCC1(C)C2CCC1(CS(=O)(=O)NCC1Cc3ccccc3CO1)C(=O)C2
InChIInChI=1S/C20H27NO4S/c1-19(2)16-7-8-20(19,18(22)10-16)13-26(23,24)21-11-17-9-14-5-3-4-6-15(14)12-25-17/h3-6,16-17,21H,7-13H2,1-2H3
InChIKeyCVBNPCANVKZSRO-UHFFFAOYSA-N
XLogP2.44
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.51
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonamide?
The IUPAC name of N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonamide (CID 90635548) is N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonamide.
What is the SMILES notation for N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonamide?
The canonical SMILES for N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonamide is CC1(C)C2CCC1(CS(=O)(=O)NCC1Cc3ccccc3CO1)C(=O)C2.
What is the InChIKey of N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonamide?
The InChIKey is CVBNPCANVKZSRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO4S/c1-19(2)16-7-8-20(19,18(22)10-16)13-26(23,24)21-11-17-9-14-5-3-4-6-15(14)12-25-17/h3-6,16-17,21H,7-13H2,1-2H3.
What are the key properties of N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonamide?
N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonamide has a molecular weight of 377.51 g/mol, XLogP of 2.44, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-1-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonamide is sourced from PubChem (CID 90635548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).