2-naphthalen-2-ylsulfonyl-3-(phenylmethoxymethyl)-3,4-dihydro-1H-isoquinoline

C27H25NO3S — CID 142630137

IUPAC2-naphthalen-2-ylsulfonyl-3-(phenylmethoxymethyl)-3,4-dihydro-1H-isoquinoline
SMILESO=S(=O)(c1ccc2ccccc2c1)N1Cc2ccccc2CC1COCc1ccccc1
InChIInChI=1S/C27H25NO3S/c29-32(30,27-15-14-22-10-4-5-12-24(22)17-27)28-18-25-13-7-6-11-23(25)16-26(28)20-31-19-21-8-2-1-3-9-21/h1-15,17,26H,16,18-20H2
InChIKeyUREWLXMZAWBXDS-UHFFFAOYSA-N
MW443.57 g/mol
LogP5.17
Rot. Bonds6

About 2-naphthalen-2-ylsulfonyl-3-(phenylmethoxymethyl)-3,4-dihydro-1H-isoquinoline

2-naphthalen-2-ylsulfonyl-3-(phenylmethoxymethyl)-3,4-dihydro-1H-isoquinoline (PubChem CID 142630137) has the molecular formula C27H25NO3S and a molecular weight of 443.57 g/mol. Its IUPAC name is 2-naphthalen-2-ylsulfonyl-3-(phenylmethoxymethyl)-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name2-naphthalen-2-ylsulfonyl-3-(phenylmethoxymethyl)-3,4-dihydro-1H-isoquinoline
PubChem CID142630137
Molecular FormulaC27H25NO3S
Molecular Weight443.57 g/mol
Exact Mass443.16
IUPAC Name2-naphthalen-2-ylsulfonyl-3-(phenylmethoxymethyl)-3,4-dihydro-1H-isoquinoline
SMILESO=S(=O)(c1ccc2ccccc2c1)N1Cc2ccccc2CC1COCc1ccccc1
InChIInChI=1S/C27H25NO3S/c29-32(30,27-15-14-22-10-4-5-12-24(22)17-27)28-18-25-13-7-6-11-23(25)16-26(28)20-31-19-21-8-2-1-3-9-21/h1-15,17,26H,16,18-20H2
InChIKeyUREWLXMZAWBXDS-UHFFFAOYSA-N
XLogP5.17
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.57
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-2-naphthalen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 2434906
3-[[(2S,4S)-1-naphthalen-2-ylsulfonyl-4-sulfanylpyrrolidin-2-yl]methoxymethyl]benzoic acid
CID 87833216
3-[(1-naphthalen-2-ylsulfonyl-4-sulfanylpyrrolidin-2-yl)methoxymethyl]benzoic acid
CID 87833219
[(2S,4R)-1-naphthalen-2-ylsulfonyl-4-phenylmethoxypyrrolidin-2-yl]methanol
CID 57063024
(3S,5S)-1-naphthalen-2-ylsulfonyl-5-(3-phenylpropoxymethyl)pyrrolidine-3-thiol
CID 87831337
(3R)-N-(2-hydroxyethyl)-2-naphthalen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 98001570
2-[[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-3-yl]methoxy]-1-(4-benzyl-4-hydroxypiperidin-1-yl)ethanone
CID 25008240
[(3S,5S)-1-naphthalen-2-ylsulfonyl-5-(3-phenylpropoxymethyl)pyrrolidin-3-yl] methanesulfonate
CID 90725845
ethyl 2-[(2S,4R)-1-naphthalen-2-ylsulfonyl-4-phenylmethoxypyrrolidin-2-yl]acetate
CID 56994672
(2S)-1-(3-chlorophenyl)sulfonyl-2-(phenylmethoxymethyl)pyrrolidine
CID 141047061
(3S,5R)-1-naphthalen-2-ylsulfonyl-5-(phenoxymethyl)pyrrolidin-3-ol
CID 69429484
benzyl (2S,4R)-4-[(2-methylpropan-2-yl)oxy]-1-naphthalen-2-ylsulfonylpyrrolidine-2-carboxylate
CID 69433308

Frequently Asked Questions

What is the IUPAC name of 2-naphthalen-2-ylsulfonyl-3-(phenylmethoxymethyl)-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 2-naphthalen-2-ylsulfonyl-3-(phenylmethoxymethyl)-3,4-dihydro-1H-isoquinoline (CID 142630137) is 2-naphthalen-2-ylsulfonyl-3-(phenylmethoxymethyl)-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 2-naphthalen-2-ylsulfonyl-3-(phenylmethoxymethyl)-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 2-naphthalen-2-ylsulfonyl-3-(phenylmethoxymethyl)-3,4-dihydro-1H-isoquinoline is O=S(=O)(c1ccc2ccccc2c1)N1Cc2ccccc2CC1COCc1ccccc1.
What is the InChIKey of 2-naphthalen-2-ylsulfonyl-3-(phenylmethoxymethyl)-3,4-dihydro-1H-isoquinoline?
The InChIKey is UREWLXMZAWBXDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25NO3S/c29-32(30,27-15-14-22-10-4-5-12-24(22)17-27)28-18-25-13-7-6-11-23(25)16-26(28)20-31-19-21-8-2-1-3-9-21/h1-15,17,26H,16,18-20H2.
What are the key properties of 2-naphthalen-2-ylsulfonyl-3-(phenylmethoxymethyl)-3,4-dihydro-1H-isoquinoline?
2-naphthalen-2-ylsulfonyl-3-(phenylmethoxymethyl)-3,4-dihydro-1H-isoquinoline has a molecular weight of 443.57 g/mol, XLogP of 5.17, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-naphthalen-2-ylsulfonyl-3-(phenylmethoxymethyl)-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 142630137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).