N-[[4-(3-hydroxy-4,4-dimethyl-1,3-dihydroisochromen-6-yl)-2-methoxyphenyl]methyl]-2-methyl-N-[[5-(trifluoromethyl)furan-2-yl]methyl]naphthalene-1-sulfonamide

C36H34F3NO6S — CID 175332150

IUPACN-[[4-(3-hydroxy-4,4-dimethyl-1,3-dihydroisochromen-6-yl)-2-methoxyphenyl]methyl]-2-methyl-N-[[5-(trifluoromethyl)furan-2-yl]methyl]naphthalene-1-sulfonamide
SMILESCOc1cc(-c2ccc3c(c2)C(C)(C)C(O)OC3)ccc1CN(Cc1ccc(C(F)(F)F)o1)S(=O)(=O)c1c(C)ccc2ccccc12
InChIInChI=1S/C36H34F3NO6S/c1-22-9-10-23-7-5-6-8-29(23)33(22)47(42,43)40(20-28-15-16-32(46-28)36(37,38)39)19-26-13-11-25(18-31(26)44-4)24-12-14-27-21-45-34(41)35(2,3)30(27)17-24/h5-18,34,41H,19-21H2,1-4H3
InChIKeyNUMUAOWJNYXRLW-UHFFFAOYSA-N
MW665.73 g/mol
LogP7.95
Rot. Bonds8

About N-[[4-(3-hydroxy-4,4-dimethyl-1,3-dihydroisochromen-6-yl)-2-methoxyphenyl]methyl]-2-methyl-N-[[5-(trifluoromethyl)furan-2-yl]methyl]naphthalene-1-sulfonamide

N-[[4-(3-hydroxy-4,4-dimethyl-1,3-dihydroisochromen-6-yl)-2-methoxyphenyl]methyl]-2-methyl-N-[[5-(trifluoromethyl)furan-2-yl]methyl]naphthalene-1-sulfonamide (PubChem CID 175332150) has the molecular formula C36H34F3NO6S and a molecular weight of 665.73 g/mol. Its IUPAC name is N-[[4-(3-hydroxy-4,4-dimethyl-1,3-dihydroisochromen-6-yl)-2-methoxyphenyl]methyl]-2-methyl-N-[[5-(trifluoromethyl)furan-2-yl]methyl]naphthalene-1-sulfonamide.

Molecular Properties

Compound NameN-[[4-(3-hydroxy-4,4-dimethyl-1,3-dihydroisochromen-6-yl)-2-methoxyphenyl]methyl]-2-methyl-N-[[5-(trifluoromethyl)furan-2-yl]methyl]naphthalene-1-sulfonamide
PubChem CID175332150
Molecular FormulaC36H34F3NO6S
Molecular Weight665.73 g/mol
Exact Mass665.21
IUPAC NameN-[[4-(3-hydroxy-4,4-dimethyl-1,3-dihydroisochromen-6-yl)-2-methoxyphenyl]methyl]-2-methyl-N-[[5-(trifluoromethyl)furan-2-yl]methyl]naphthalene-1-sulfonamide
SMILESCOc1cc(-c2ccc3c(c2)C(C)(C)C(O)OC3)ccc1CN(Cc1ccc(C(F)(F)F)o1)S(=O)(=O)c1c(C)ccc2ccccc12
InChIInChI=1S/C36H34F3NO6S/c1-22-9-10-23-7-5-6-8-29(23)33(22)47(42,43)40(20-28-15-16-32(46-28)36(37,38)39)19-26-13-11-25(18-31(26)44-4)24-12-14-27-21-45-34(41)35(2,3)30(27)17-24/h5-18,34,41H,19-21H2,1-4H3
InChIKeyNUMUAOWJNYXRLW-UHFFFAOYSA-N
XLogP7.95
TPSA89.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.73
LogP ≤ 57.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(3-hydroxy-4,4-dimethyl-1,3-dihydroisochromen-6-yl)-2-methoxyphenyl]methyl]-2-methyl-N-[[5-(trifluoromethyl)furan-2-yl]methyl]naphthalene-1-sulfonamide?
The IUPAC name of N-[[4-(3-hydroxy-4,4-dimethyl-1,3-dihydroisochromen-6-yl)-2-methoxyphenyl]methyl]-2-methyl-N-[[5-(trifluoromethyl)furan-2-yl]methyl]naphthalene-1-sulfonamide (CID 175332150) is N-[[4-(3-hydroxy-4,4-dimethyl-1,3-dihydroisochromen-6-yl)-2-methoxyphenyl]methyl]-2-methyl-N-[[5-(trifluoromethyl)furan-2-yl]methyl]naphthalene-1-sulfonamide.
What is the SMILES notation for N-[[4-(3-hydroxy-4,4-dimethyl-1,3-dihydroisochromen-6-yl)-2-methoxyphenyl]methyl]-2-methyl-N-[[5-(trifluoromethyl)furan-2-yl]methyl]naphthalene-1-sulfonamide?
The canonical SMILES for N-[[4-(3-hydroxy-4,4-dimethyl-1,3-dihydroisochromen-6-yl)-2-methoxyphenyl]methyl]-2-methyl-N-[[5-(trifluoromethyl)furan-2-yl]methyl]naphthalene-1-sulfonamide is COc1cc(-c2ccc3c(c2)C(C)(C)C(O)OC3)ccc1CN(Cc1ccc(C(F)(F)F)o1)S(=O)(=O)c1c(C)ccc2ccccc12.
What is the InChIKey of N-[[4-(3-hydroxy-4,4-dimethyl-1,3-dihydroisochromen-6-yl)-2-methoxyphenyl]methyl]-2-methyl-N-[[5-(trifluoromethyl)furan-2-yl]methyl]naphthalene-1-sulfonamide?
The InChIKey is NUMUAOWJNYXRLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34F3NO6S/c1-22-9-10-23-7-5-6-8-29(23)33(22)47(42,43)40(20-28-15-16-32(46-28)36(37,38)39)19-26-13-11-25(18-31(26)44-4)24-12-14-27-21-45-34(41)35(2,3)30(27)17-24/h5-18,34,41H,19-21H2,1-4H3.
What are the key properties of N-[[4-(3-hydroxy-4,4-dimethyl-1,3-dihydroisochromen-6-yl)-2-methoxyphenyl]methyl]-2-methyl-N-[[5-(trifluoromethyl)furan-2-yl]methyl]naphthalene-1-sulfonamide?
N-[[4-(3-hydroxy-4,4-dimethyl-1,3-dihydroisochromen-6-yl)-2-methoxyphenyl]methyl]-2-methyl-N-[[5-(trifluoromethyl)furan-2-yl]methyl]naphthalene-1-sulfonamide has a molecular weight of 665.73 g/mol, XLogP of 7.95, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(3-hydroxy-4,4-dimethyl-1,3-dihydroisochromen-6-yl)-2-methoxyphenyl]methyl]-2-methyl-N-[[5-(trifluoromethyl)furan-2-yl]methyl]naphthalene-1-sulfonamide is sourced from PubChem (CID 175332150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).