[2-(3-methyl-4-propan-2-yloxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]methanol

C20H25NO4S — CID 75443732

IUPAC[2-(3-methyl-4-propan-2-yloxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]methanol
SMILESCc1cc(S(=O)(=O)N2CCc3ccccc3C2CO)ccc1OC(C)C
InChIInChI=1S/C20H25NO4S/c1-14(2)25-20-9-8-17(12-15(20)3)26(23,24)21-11-10-16-6-4-5-7-18(16)19(21)13-22/h4-9,12,14,19,22H,10-11,13H2,1-3H3
InChIKeySPHFWSVQCSGMBR-UHFFFAOYSA-N
MW375.49 g/mol
LogP3.06
Rot. Bonds5

About [2-(3-methyl-4-propan-2-yloxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]methanol

[2-(3-methyl-4-propan-2-yloxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]methanol (PubChem CID 75443732) has the molecular formula C20H25NO4S and a molecular weight of 375.49 g/mol. Its IUPAC name is [2-(3-methyl-4-propan-2-yloxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]methanol.

Molecular Properties

Compound Name[2-(3-methyl-4-propan-2-yloxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]methanol
PubChem CID75443732
Molecular FormulaC20H25NO4S
Molecular Weight375.49 g/mol
Exact Mass375.15
IUPAC Name[2-(3-methyl-4-propan-2-yloxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]methanol
SMILESCc1cc(S(=O)(=O)N2CCc3ccccc3C2CO)ccc1OC(C)C
InChIInChI=1S/C20H25NO4S/c1-14(2)25-20-9-8-17(12-15(20)3)26(23,24)21-11-10-16-6-4-5-7-18(16)19(21)13-22/h4-9,12,14,19,22H,10-11,13H2,1-3H3
InChIKeySPHFWSVQCSGMBR-UHFFFAOYSA-N
XLogP3.06
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.49
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(2R)-1-(3-methyl-4-propan-2-yloxyphenyl)sulfonylpyrrolidin-2-yl]methanol
CID 79027858
2-(3-methyl-4-propan-2-yloxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline
CID 39616919
[(1R)-2-[2-(trifluoromethoxy)phenyl]sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]methanol
CID 97257915
[2-(1-propan-2-ylimidazol-4-yl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]methanol
CID 75510932
2-[(1R)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-propan-2-ylacetamide
CID 92699860
2-[(1S)-2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 6930319
2-[(1S)-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-[(4-propan-2-yloxyphenyl)methyl]acetamide
CID 93076155
N-(3-methylbutyl)-2-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetamide
CID 53012633
1-(3-methyl-4-propan-2-yloxyphenyl)sulfonyl-N-phenylpiperidine-4-carboxamide
CID 39633304
(3aS,6aR)-5-(3-methyl-4-propan-2-yloxyphenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 120665697
(2R)-2-hydroxy-1-[4-(3-methyl-4-propan-2-yloxyphenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 97251654
1-(3-methyl-4-propan-2-yloxyphenyl)sulfonyl-1,4-diazepane;hydrochloride
CID 119963163

Frequently Asked Questions

What is the IUPAC name of [2-(3-methyl-4-propan-2-yloxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]methanol?
The IUPAC name of [2-(3-methyl-4-propan-2-yloxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]methanol (CID 75443732) is [2-(3-methyl-4-propan-2-yloxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]methanol.
What is the SMILES notation for [2-(3-methyl-4-propan-2-yloxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]methanol?
The canonical SMILES for [2-(3-methyl-4-propan-2-yloxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]methanol is Cc1cc(S(=O)(=O)N2CCc3ccccc3C2CO)ccc1OC(C)C.
What is the InChIKey of [2-(3-methyl-4-propan-2-yloxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]methanol?
The InChIKey is SPHFWSVQCSGMBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO4S/c1-14(2)25-20-9-8-17(12-15(20)3)26(23,24)21-11-10-16-6-4-5-7-18(16)19(21)13-22/h4-9,12,14,19,22H,10-11,13H2,1-3H3.
What are the key properties of [2-(3-methyl-4-propan-2-yloxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]methanol?
[2-(3-methyl-4-propan-2-yloxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]methanol has a molecular weight of 375.49 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methyl-4-propan-2-yloxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]methanol is sourced from PubChem (CID 75443732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).