(5S)-7-(benzenesulfonyl)-2-[(2-methoxyphenyl)methyl]-2,7-diazaspiro[4.5]decane

C22H28N2O3S — CID 3233654

IUPAC(5S)-7-(benzenesulfonyl)-2-[(2-methoxyphenyl)methyl]-2,7-diazaspiro[4.5]decane
SMILESCOc1ccccc1CN1CC[C@@]2(CCCN(S(=O)(=O)c3ccccc3)C2)C1
InChIInChI=1S/C22H28N2O3S/c1-27-21-11-6-5-8-19(21)16-23-15-13-22(17-23)12-7-14-24(18-22)28(25,26)20-9-3-2-4-10-20/h2-6,8-11H,7,12-18H2,1H3/t22-/m0/s1
InChIKeyDWDQVWPRINJETC-QFIPXVFZSA-N
MW400.54 g/mol
LogP3.37
Rot. Bonds5

About (5S)-7-(benzenesulfonyl)-2-[(2-methoxyphenyl)methyl]-2,7-diazaspiro[4.5]decane

(5S)-7-(benzenesulfonyl)-2-[(2-methoxyphenyl)methyl]-2,7-diazaspiro[4.5]decane (PubChem CID 3233654) has the molecular formula C22H28N2O3S and a molecular weight of 400.54 g/mol. Its IUPAC name is (5S)-7-(benzenesulfonyl)-2-[(2-methoxyphenyl)methyl]-2,7-diazaspiro[4.5]decane.

Molecular Properties

Compound Name(5S)-7-(benzenesulfonyl)-2-[(2-methoxyphenyl)methyl]-2,7-diazaspiro[4.5]decane
PubChem CID3233654
Molecular FormulaC22H28N2O3S
Molecular Weight400.54 g/mol
Exact Mass400.18
IUPAC Name(5S)-7-(benzenesulfonyl)-2-[(2-methoxyphenyl)methyl]-2,7-diazaspiro[4.5]decane
SMILESCOc1ccccc1CN1CC[C@@]2(CCCN(S(=O)(=O)c3ccccc3)C2)C1
InChIInChI=1S/C22H28N2O3S/c1-27-21-11-6-5-8-19(21)16-23-15-13-22(17-23)12-7-14-24(18-22)28(25,26)20-9-3-2-4-10-20/h2-6,8-11H,7,12-18H2,1H3/t22-/m0/s1
InChIKeyDWDQVWPRINJETC-QFIPXVFZSA-N
XLogP3.37
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.54
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4-Methoxyphenyl)sulfonyl]-1,2,3,4-tetrahydroisoquinoline
CID 711111
1-(Benzenesulfonyl)-4-[(2,5-dimethoxyphenyl)methyl]piperazine
CID 1122528
1-(3-Methoxybenzyl)-4-[(4-methoxyphenyl)sulfonyl]piperazine
CID 1131760
1-Benzyl-4-(4-methoxyphenyl)sulfonylpiperazine
CID 660773
1-(2-Methoxybenzyl)-4-[(4-methylphenyl)sulfonyl]piperazine
CID 1122338
N-(2-Methoxy-benzyl)-3-(morpholine-4-sulfonyl)-benzenesulfonamide
CID 648711
1-(Benzenesulfonyl)-4-[(2,4-dimethoxyphenyl)methyl]piperazine
CID 652055
1-Benzyl-4-(2-methoxy-5-methyl-benzenesulfonyl)-piperazine
CID 654169
1-(2,5-Dimethoxyphenyl)sulfonyl-4-(phenylmethyl)piperazine
CID 1106577
(4-Methoxyphenyl)(4-(phenylsulfonyl)piperazin-1-yl)methanethione
CID 2146185
7-(Benzenesulfonyl)-2-[(2-methoxyphenyl)methyl]-2,7-diazaspiro[3.5]nonane
CID 3232725
(5S)-2-[(2-methoxyphenyl)methyl]-7-methylsulfonyl-2,7-diazaspiro[4.5]decane
CID 3232816

Frequently Asked Questions

What is the IUPAC name of (5S)-7-(benzenesulfonyl)-2-[(2-methoxyphenyl)methyl]-2,7-diazaspiro[4.5]decane?
The IUPAC name of (5S)-7-(benzenesulfonyl)-2-[(2-methoxyphenyl)methyl]-2,7-diazaspiro[4.5]decane (CID 3233654) is (5S)-7-(benzenesulfonyl)-2-[(2-methoxyphenyl)methyl]-2,7-diazaspiro[4.5]decane.
What is the SMILES notation for (5S)-7-(benzenesulfonyl)-2-[(2-methoxyphenyl)methyl]-2,7-diazaspiro[4.5]decane?
The canonical SMILES for (5S)-7-(benzenesulfonyl)-2-[(2-methoxyphenyl)methyl]-2,7-diazaspiro[4.5]decane is COc1ccccc1CN1CC[C@@]2(CCCN(S(=O)(=O)c3ccccc3)C2)C1.
What is the InChIKey of (5S)-7-(benzenesulfonyl)-2-[(2-methoxyphenyl)methyl]-2,7-diazaspiro[4.5]decane?
The InChIKey is DWDQVWPRINJETC-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H28N2O3S/c1-27-21-11-6-5-8-19(21)16-23-15-13-22(17-23)12-7-14-24(18-22)28(25,26)20-9-3-2-4-10-20/h2-6,8-11H,7,12-18H2,1H3/t22-/m0/s1.
What are the key properties of (5S)-7-(benzenesulfonyl)-2-[(2-methoxyphenyl)methyl]-2,7-diazaspiro[4.5]decane?
(5S)-7-(benzenesulfonyl)-2-[(2-methoxyphenyl)methyl]-2,7-diazaspiro[4.5]decane has a molecular weight of 400.54 g/mol, XLogP of 3.37, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-7-(benzenesulfonyl)-2-[(2-methoxyphenyl)methyl]-2,7-diazaspiro[4.5]decane is sourced from PubChem (CID 3233654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).