(8-benzylsulfonyl-1-thia-4,8-diazaspiro[4.5]decan-4-yl)-(3-methylphenyl)methanone

C22H26N2O3S2 — CID 4652657

IUPAC(8-benzylsulfonyl-1-thia-4,8-diazaspiro[4.5]decan-4-yl)-(3-methylphenyl)methanone
SMILESCc1cccc(C(=O)N2CCSC23CCN(S(=O)(=O)Cc2ccccc2)CC3)c1
InChIInChI=1S/C22H26N2O3S2/c1-18-6-5-9-20(16-18)21(25)24-14-15-28-22(24)10-12-23(13-11-22)29(26,27)17-19-7-3-2-4-8-19/h2-9,16H,10-15,17H2,1H3
InChIKeyHHLTZBLQUFASND-UHFFFAOYSA-N
MW430.60 g/mol
LogP3.51
Rot. Bonds4

About (8-benzylsulfonyl-1-thia-4,8-diazaspiro[4.5]decan-4-yl)-(3-methylphenyl)methanone

(8-benzylsulfonyl-1-thia-4,8-diazaspiro[4.5]decan-4-yl)-(3-methylphenyl)methanone (PubChem CID 4652657) has the molecular formula C22H26N2O3S2 and a molecular weight of 430.60 g/mol. Its IUPAC name is (8-benzylsulfonyl-1-thia-4,8-diazaspiro[4.5]decan-4-yl)-(3-methylphenyl)methanone.

Molecular Properties

Compound Name(8-benzylsulfonyl-1-thia-4,8-diazaspiro[4.5]decan-4-yl)-(3-methylphenyl)methanone
PubChem CID4652657
Molecular FormulaC22H26N2O3S2
Molecular Weight430.60 g/mol
Exact Mass430.14
IUPAC Name(8-benzylsulfonyl-1-thia-4,8-diazaspiro[4.5]decan-4-yl)-(3-methylphenyl)methanone
SMILESCc1cccc(C(=O)N2CCSC23CCN(S(=O)(=O)Cc2ccccc2)CC3)c1
InChIInChI=1S/C22H26N2O3S2/c1-18-6-5-9-20(16-18)21(25)24-14-15-28-22(24)10-12-23(13-11-22)29(26,27)17-19-7-3-2-4-8-19/h2-9,16H,10-15,17H2,1H3
InChIKeyHHLTZBLQUFASND-UHFFFAOYSA-N
XLogP3.51
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.60
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(3-methylbenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-3-phenylpropan-1-one
CID 4026257
[4-(3-methylbenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-(4-methylphenyl)methanone
CID 42774046
3-chloro-2,2-dimethyl-1-[4-(3-methylbenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]propan-1-one
CID 42774047
N-tert-butyl-4-(3-methylbenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
CID 3963492
ethyl 4-[4-(3-methylbenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-4-oxobutanoate
CID 42774053
N-(2-bromophenyl)-4-(3-methylbenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
CID 4680559
(8-naphthalen-2-ylsulfonyl-1-thia-4,8-diazaspiro[4.5]decan-4-yl)-phenylmethanone
CID 5222252
(3-fluorophenyl)-(8-naphthalen-1-ylsulfonyl-1-thia-4,8-diazaspiro[4.5]decan-4-yl)methanone
CID 3398412
[4-[(3-methylphenyl)methylsulfonyl]-1,4-diazepan-1-yl]-phenylmethanone
CID 110798205
N-benzyl-4-(3-methoxybenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
CID 4552754
1-(4-benzylsulfonylpiperazin-1-yl)-2-(3-methylphenyl)ethanone
CID 110818901
(3-methylphenyl)-[4-[(2-methylphenyl)methylsulfonyl]piperazin-1-yl]methanone
CID 110294263

Frequently Asked Questions

What is the IUPAC name of (8-benzylsulfonyl-1-thia-4,8-diazaspiro[4.5]decan-4-yl)-(3-methylphenyl)methanone?
The IUPAC name of (8-benzylsulfonyl-1-thia-4,8-diazaspiro[4.5]decan-4-yl)-(3-methylphenyl)methanone (CID 4652657) is (8-benzylsulfonyl-1-thia-4,8-diazaspiro[4.5]decan-4-yl)-(3-methylphenyl)methanone.
What is the SMILES notation for (8-benzylsulfonyl-1-thia-4,8-diazaspiro[4.5]decan-4-yl)-(3-methylphenyl)methanone?
The canonical SMILES for (8-benzylsulfonyl-1-thia-4,8-diazaspiro[4.5]decan-4-yl)-(3-methylphenyl)methanone is Cc1cccc(C(=O)N2CCSC23CCN(S(=O)(=O)Cc2ccccc2)CC3)c1.
What is the InChIKey of (8-benzylsulfonyl-1-thia-4,8-diazaspiro[4.5]decan-4-yl)-(3-methylphenyl)methanone?
The InChIKey is HHLTZBLQUFASND-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O3S2/c1-18-6-5-9-20(16-18)21(25)24-14-15-28-22(24)10-12-23(13-11-22)29(26,27)17-19-7-3-2-4-8-19/h2-9,16H,10-15,17H2,1H3.
What are the key properties of (8-benzylsulfonyl-1-thia-4,8-diazaspiro[4.5]decan-4-yl)-(3-methylphenyl)methanone?
(8-benzylsulfonyl-1-thia-4,8-diazaspiro[4.5]decan-4-yl)-(3-methylphenyl)methanone has a molecular weight of 430.60 g/mol, XLogP of 3.51, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8-benzylsulfonyl-1-thia-4,8-diazaspiro[4.5]decan-4-yl)-(3-methylphenyl)methanone is sourced from PubChem (CID 4652657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).