2-[[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]-[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline

C26H24F3N5O2S — CID 3229157

IUPAC2-[[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]-[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline
SMILESCc1ccc(S(=O)(=O)Cn2nnnc2C(c2ccc(C(F)(F)F)cc2)N2CCc3ccccc3C2)cc1
InChIInChI=1S/C26H24F3N5O2S/c1-18-6-12-23(13-7-18)37(35,36)17-34-25(30-31-32-34)24(20-8-10-22(11-9-20)26(27,28)29)33-15-14-19-4-2-3-5-21(19)16-33/h2-13,24H,14-17H2,1H3
InChIKeyWOTBYQDPRHDQIO-UHFFFAOYSA-N
MW527.57 g/mol
LogP4.58
Rot. Bonds6

About 2-[[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]-[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline

2-[[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]-[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline (PubChem CID 3229157) has the molecular formula C26H24F3N5O2S and a molecular weight of 527.57 g/mol. Its IUPAC name is 2-[[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]-[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name2-[[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]-[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline
PubChem CID3229157
Molecular FormulaC26H24F3N5O2S
Molecular Weight527.57 g/mol
Exact Mass527.16
IUPAC Name2-[[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]-[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline
SMILESCc1ccc(S(=O)(=O)Cn2nnnc2C(c2ccc(C(F)(F)F)cc2)N2CCc3ccccc3C2)cc1
InChIInChI=1S/C26H24F3N5O2S/c1-18-6-12-23(13-7-18)37(35,36)17-34-25(30-31-32-34)24(20-8-10-22(11-9-20)26(27,28)29)33-15-14-19-4-2-3-5-21(19)16-33/h2-13,24H,14-17H2,1H3
InChIKeyWOTBYQDPRHDQIO-UHFFFAOYSA-N
XLogP4.58
TPSA80.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.57
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]-[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 2-[[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]-[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline (CID 3229157) is 2-[[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]-[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 2-[[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]-[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 2-[[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]-[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline is Cc1ccc(S(=O)(=O)Cn2nnnc2C(c2ccc(C(F)(F)F)cc2)N2CCc3ccccc3C2)cc1.
What is the InChIKey of 2-[[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]-[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline?
The InChIKey is WOTBYQDPRHDQIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F3N5O2S/c1-18-6-12-23(13-7-18)37(35,36)17-34-25(30-31-32-34)24(20-8-10-22(11-9-20)26(27,28)29)33-15-14-19-4-2-3-5-21(19)16-33/h2-13,24H,14-17H2,1H3.
What are the key properties of 2-[[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]-[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline?
2-[[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]-[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline has a molecular weight of 527.57 g/mol, XLogP of 4.58, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]-[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 3229157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).