7-benzylsulfonyl-2-[(4-methoxyphenyl)methyl]-2,7-diazaspiro[3.5]nonan-3-one

C22H26N2O4S — CID 91909942

IUPAC7-benzylsulfonyl-2-[(4-methoxyphenyl)methyl]-2,7-diazaspiro[3.5]nonan-3-one
SMILESCOc1ccc(CN2CC3(CCN(S(=O)(=O)Cc4ccccc4)CC3)C2=O)cc1
InChIInChI=1S/C22H26N2O4S/c1-28-20-9-7-18(8-10-20)15-23-17-22(21(23)25)11-13-24(14-12-22)29(26,27)16-19-5-3-2-4-6-19/h2-10H,11-17H2,1H3
InChIKeyBGQPLQNVYZUUER-UHFFFAOYSA-N
MW414.53 g/mol
LogP2.65
Rot. Bonds6

About 7-benzylsulfonyl-2-[(4-methoxyphenyl)methyl]-2,7-diazaspiro[3.5]nonan-3-one

7-benzylsulfonyl-2-[(4-methoxyphenyl)methyl]-2,7-diazaspiro[3.5]nonan-3-one (PubChem CID 91909942) has the molecular formula C22H26N2O4S and a molecular weight of 414.53 g/mol. Its IUPAC name is 7-benzylsulfonyl-2-[(4-methoxyphenyl)methyl]-2,7-diazaspiro[3.5]nonan-3-one.

Molecular Properties

Compound Name7-benzylsulfonyl-2-[(4-methoxyphenyl)methyl]-2,7-diazaspiro[3.5]nonan-3-one
PubChem CID91909942
Molecular FormulaC22H26N2O4S
Molecular Weight414.53 g/mol
Exact Mass414.16
IUPAC Name7-benzylsulfonyl-2-[(4-methoxyphenyl)methyl]-2,7-diazaspiro[3.5]nonan-3-one
SMILESCOc1ccc(CN2CC3(CCN(S(=O)(=O)Cc4ccccc4)CC3)C2=O)cc1
InChIInChI=1S/C22H26N2O4S/c1-28-20-9-7-18(8-10-20)15-23-17-22(21(23)25)11-13-24(14-12-22)29(26,27)16-19-5-3-2-4-6-19/h2-10H,11-17H2,1H3
InChIKeyBGQPLQNVYZUUER-UHFFFAOYSA-N
XLogP2.65
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(4-methoxyphenyl)methyl]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 1077703
1-(benzenesulfonyl)-N-[(4-methoxyphenyl)methyl]piperidine-4-carboxamide
CID 1327541
1-(Benzylsulfonyl)-4-(4-methoxybenzyl)piperazine
CID 17368168
N-ethyl-1-(4-methoxyphenyl)sulfonyl-N-[(1R)-1-phenylethyl]piperidine-4-carboxamide
CID 71737602
N-[(4-methoxyphenyl)methyl]-1-methylsulfonylpiperidine-4-carboxamide
CID 774750
1-(ethylsulfonyl)-N-(4-methoxybenzyl)piperidine-4-carboxamide
CID 5211462
1-(benzylsulfonyl)-N-(4-methoxybenzyl)piperidine-4-carboxamide
CID 16016486
N-[[4-(1-acetylpiperidin-4-yl)oxyphenyl]methyl]-N-(2-methylpropyl)-1-phenylmethanesulfonamide
CID 89659478
1-(benzylsulfonyl)-N-(2-methoxybenzyl)piperidine-4-carboxamide
CID 16016470
N-(3-((4-methoxybenzyl)amino)-3-oxopropyl)-1-((4-methoxyphenyl)sulfonyl)piperidine-4-carboxamide
CID 17585496
1-[2-(4-Methoxyphenyl)-3-(4-methylbenzenesulfonyl)-1,3-diazinan-1-YL]propan-1-one
CID 22332773
N-benzyl-N-ethyl-1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxamide
CID 26415265

Frequently Asked Questions

What is the IUPAC name of 7-benzylsulfonyl-2-[(4-methoxyphenyl)methyl]-2,7-diazaspiro[3.5]nonan-3-one?
The IUPAC name of 7-benzylsulfonyl-2-[(4-methoxyphenyl)methyl]-2,7-diazaspiro[3.5]nonan-3-one (CID 91909942) is 7-benzylsulfonyl-2-[(4-methoxyphenyl)methyl]-2,7-diazaspiro[3.5]nonan-3-one.
What is the SMILES notation for 7-benzylsulfonyl-2-[(4-methoxyphenyl)methyl]-2,7-diazaspiro[3.5]nonan-3-one?
The canonical SMILES for 7-benzylsulfonyl-2-[(4-methoxyphenyl)methyl]-2,7-diazaspiro[3.5]nonan-3-one is COc1ccc(CN2CC3(CCN(S(=O)(=O)Cc4ccccc4)CC3)C2=O)cc1.
What is the InChIKey of 7-benzylsulfonyl-2-[(4-methoxyphenyl)methyl]-2,7-diazaspiro[3.5]nonan-3-one?
The InChIKey is BGQPLQNVYZUUER-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O4S/c1-28-20-9-7-18(8-10-20)15-23-17-22(21(23)25)11-13-24(14-12-22)29(26,27)16-19-5-3-2-4-6-19/h2-10H,11-17H2,1H3.
What are the key properties of 7-benzylsulfonyl-2-[(4-methoxyphenyl)methyl]-2,7-diazaspiro[3.5]nonan-3-one?
7-benzylsulfonyl-2-[(4-methoxyphenyl)methyl]-2,7-diazaspiro[3.5]nonan-3-one has a molecular weight of 414.53 g/mol, XLogP of 2.65, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzylsulfonyl-2-[(4-methoxyphenyl)methyl]-2,7-diazaspiro[3.5]nonan-3-one is sourced from PubChem (CID 91909942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).