1-(2,6-dichlorophenyl)-2-[(6R)-6-(hydroxymethyl)-8-(4-methylpiperidin-1-yl)sulfonyl-5,6,7,8-tetrahydronaphthalen-2-yl]ethanone

C25H29Cl2NO4S — CID 158628471

IUPAC1-(2,6-dichlorophenyl)-2-[(6R)-6-(hydroxymethyl)-8-(4-methylpiperidin-1-yl)sulfonyl-5,6,7,8-tetrahydronaphthalen-2-yl]ethanone
SMILESCC1CCN(S(=O)(=O)C2C[C@H](CO)Cc3ccc(CC(=O)c4c(Cl)cccc4Cl)cc32)CC1
InChIInChI=1S/C25H29Cl2NO4S/c1-16-7-9-28(10-8-16)33(31,32)24-14-18(15-29)11-19-6-5-17(12-20(19)24)13-23(30)25-21(26)3-2-4-22(25)27/h2-6,12,16,18,24,29H,7-11,13-15H2,1H3/t18-,24?/m1/s1
InChIKeyHYWURNNOWRKDSN-QFADGXAASA-N
MW510.48 g/mol
LogP5.08
Rot. Bonds6

About 1-(2,6-dichlorophenyl)-2-[(6R)-6-(hydroxymethyl)-8-(4-methylpiperidin-1-yl)sulfonyl-5,6,7,8-tetrahydronaphthalen-2-yl]ethanone

1-(2,6-dichlorophenyl)-2-[(6R)-6-(hydroxymethyl)-8-(4-methylpiperidin-1-yl)sulfonyl-5,6,7,8-tetrahydronaphthalen-2-yl]ethanone (PubChem CID 158628471) has the molecular formula C25H29Cl2NO4S and a molecular weight of 510.48 g/mol. Its IUPAC name is 1-(2,6-dichlorophenyl)-2-[(6R)-6-(hydroxymethyl)-8-(4-methylpiperidin-1-yl)sulfonyl-5,6,7,8-tetrahydronaphthalen-2-yl]ethanone.

Molecular Properties

Compound Name1-(2,6-dichlorophenyl)-2-[(6R)-6-(hydroxymethyl)-8-(4-methylpiperidin-1-yl)sulfonyl-5,6,7,8-tetrahydronaphthalen-2-yl]ethanone
PubChem CID158628471
Molecular FormulaC25H29Cl2NO4S
Molecular Weight510.48 g/mol
Exact Mass509.12
IUPAC Name1-(2,6-dichlorophenyl)-2-[(6R)-6-(hydroxymethyl)-8-(4-methylpiperidin-1-yl)sulfonyl-5,6,7,8-tetrahydronaphthalen-2-yl]ethanone
SMILESCC1CCN(S(=O)(=O)C2C[C@H](CO)Cc3ccc(CC(=O)c4c(Cl)cccc4Cl)cc32)CC1
InChIInChI=1S/C25H29Cl2NO4S/c1-16-7-9-28(10-8-16)33(31,32)24-14-18(15-29)11-19-6-5-17(12-20(19)24)13-23(30)25-21(26)3-2-4-22(25)27/h2-6,12,16,18,24,29H,7-11,13-15H2,1H3/t18-,24?/m1/s1
InChIKeyHYWURNNOWRKDSN-QFADGXAASA-N
XLogP5.08
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.48
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-(2,6-dichlorophenyl)-2-[(6R)-6-(hydroxymethyl)-8-(4-methylpiperidin-1-yl)sulfonyl-5,6,7,8-tetrahydronaphthalen-2-yl]ethanone with MolForge

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Related Compounds

1-(2,6-dichlorophenyl)-2-[(3R)-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-3-(hydroxymethyl)-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl]ethanone
CID 157266037
3-chloro-2-(4-methylpiperidine-1-carbonyl)benzenesulfonyl chloride
CID 63660557
2,6-dichloro-N-[8-(3-chlorophenyl)sulfonyl-6-[(2-oxopyrrolidin-1-yl)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]benzamide
CID 123861532
(2,6-dichlorophenyl)-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 62370762
[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]methanol
CID 81152536
1-[[1-(3-chlorophenyl)sulfonylpiperidin-4-yl]methyl]-4-methylpiperidine
CID 46287364
1-[3-(4-chlorophenyl)sulfonylphenyl]sulfonyl-4-methylpiperidine
CID 23820476
1-(2-chloro-6-fluorophenyl)-2-(3-fluoro-4-methoxyphenyl)ethanone
CID 114966192
1-[(2-chlorophenyl)methylsulfonyl]-3-methylpyrrolidine
CID 110749811
2-(3,4-dichlorophenyl)-1-[(1R)-1-methyl-3-pyrrolidin-1-yl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 54002156
N-[(2-chlorophenyl)methyl]-4-(4-methylpiperidin-1-yl)sulfonylbenzamide
CID 26692000
[1-(2,4,6-trichlorophenyl)sulfonylpiperidin-4-yl]methanol
CID 60957920

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dichlorophenyl)-2-[(6R)-6-(hydroxymethyl)-8-(4-methylpiperidin-1-yl)sulfonyl-5,6,7,8-tetrahydronaphthalen-2-yl]ethanone?
The IUPAC name of 1-(2,6-dichlorophenyl)-2-[(6R)-6-(hydroxymethyl)-8-(4-methylpiperidin-1-yl)sulfonyl-5,6,7,8-tetrahydronaphthalen-2-yl]ethanone (CID 158628471) is 1-(2,6-dichlorophenyl)-2-[(6R)-6-(hydroxymethyl)-8-(4-methylpiperidin-1-yl)sulfonyl-5,6,7,8-tetrahydronaphthalen-2-yl]ethanone.
What is the SMILES notation for 1-(2,6-dichlorophenyl)-2-[(6R)-6-(hydroxymethyl)-8-(4-methylpiperidin-1-yl)sulfonyl-5,6,7,8-tetrahydronaphthalen-2-yl]ethanone?
The canonical SMILES for 1-(2,6-dichlorophenyl)-2-[(6R)-6-(hydroxymethyl)-8-(4-methylpiperidin-1-yl)sulfonyl-5,6,7,8-tetrahydronaphthalen-2-yl]ethanone is CC1CCN(S(=O)(=O)C2C[C@H](CO)Cc3ccc(CC(=O)c4c(Cl)cccc4Cl)cc32)CC1.
What is the InChIKey of 1-(2,6-dichlorophenyl)-2-[(6R)-6-(hydroxymethyl)-8-(4-methylpiperidin-1-yl)sulfonyl-5,6,7,8-tetrahydronaphthalen-2-yl]ethanone?
The InChIKey is HYWURNNOWRKDSN-QFADGXAASA-N. The full InChI is InChI=1S/C25H29Cl2NO4S/c1-16-7-9-28(10-8-16)33(31,32)24-14-18(15-29)11-19-6-5-17(12-20(19)24)13-23(30)25-21(26)3-2-4-22(25)27/h2-6,12,16,18,24,29H,7-11,13-15H2,1H3/t18-,24?/m1/s1.
What are the key properties of 1-(2,6-dichlorophenyl)-2-[(6R)-6-(hydroxymethyl)-8-(4-methylpiperidin-1-yl)sulfonyl-5,6,7,8-tetrahydronaphthalen-2-yl]ethanone?
1-(2,6-dichlorophenyl)-2-[(6R)-6-(hydroxymethyl)-8-(4-methylpiperidin-1-yl)sulfonyl-5,6,7,8-tetrahydronaphthalen-2-yl]ethanone has a molecular weight of 510.48 g/mol, XLogP of 5.08, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dichlorophenyl)-2-[(6R)-6-(hydroxymethyl)-8-(4-methylpiperidin-1-yl)sulfonyl-5,6,7,8-tetrahydronaphthalen-2-yl]ethanone is sourced from PubChem (CID 158628471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).