[8-(4-nitrophenyl)sulfonyl-1-thia-4,8-diazaspiro[4.5]decan-4-yl]-thiophen-2-ylmethanone

C18H19N3O5S3 — CID 4039908

IUPAC[8-(4-nitrophenyl)sulfonyl-1-thia-4,8-diazaspiro[4.5]decan-4-yl]-thiophen-2-ylmethanone
SMILESO=C(c1cccs1)N1CCSC12CCN(S(=O)(=O)c1ccc([N+](=O)[O-])cc1)CC2
InChIInChI=1S/C18H19N3O5S3/c22-17(16-2-1-12-27-16)20-11-13-28-18(20)7-9-19(10-8-18)29(25,26)15-5-3-14(4-6-15)21(23)24/h1-6,12H,7-11,13H2
InChIKeyGFYQKULCOLANCY-UHFFFAOYSA-N
MW453.57 g/mol
LogP3.03
Rot. Bonds4

About [8-(4-nitrophenyl)sulfonyl-1-thia-4,8-diazaspiro[4.5]decan-4-yl]-thiophen-2-ylmethanone

[8-(4-nitrophenyl)sulfonyl-1-thia-4,8-diazaspiro[4.5]decan-4-yl]-thiophen-2-ylmethanone (PubChem CID 4039908) has the molecular formula C18H19N3O5S3 and a molecular weight of 453.57 g/mol. Its IUPAC name is [8-(4-nitrophenyl)sulfonyl-1-thia-4,8-diazaspiro[4.5]decan-4-yl]-thiophen-2-ylmethanone.

Molecular Properties

Compound Name[8-(4-nitrophenyl)sulfonyl-1-thia-4,8-diazaspiro[4.5]decan-4-yl]-thiophen-2-ylmethanone
PubChem CID4039908
Molecular FormulaC18H19N3O5S3
Molecular Weight453.57 g/mol
Exact Mass453.05
IUPAC Name[8-(4-nitrophenyl)sulfonyl-1-thia-4,8-diazaspiro[4.5]decan-4-yl]-thiophen-2-ylmethanone
SMILESO=C(c1cccs1)N1CCSC12CCN(S(=O)(=O)c1ccc([N+](=O)[O-])cc1)CC2
InChIInChI=1S/C18H19N3O5S3/c22-17(16-2-1-12-27-16)20-11-13-28-18(20)7-9-19(10-8-18)29(25,26)15-5-3-14(4-6-15)21(23)24/h1-6,12H,7-11,13H2
InChIKeyGFYQKULCOLANCY-UHFFFAOYSA-N
XLogP3.03
TPSA100.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.57
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[8-(4-methoxyphenyl)sulfonyl-1-thia-4,8-diazaspiro[4.5]decan-4-yl]-(3-nitrophenyl)methanone
CID 3484505
(8-naphthalen-2-ylsulfonyl-1-thia-4,8-diazaspiro[4.5]decan-4-yl)-(3-nitrophenyl)methanone
CID 3566941
(4-bromophenyl)-[8-(4-fluorophenyl)sulfonyl-1-thia-4,8-diazaspiro[4.5]decan-4-yl]methanone
CID 4551936
[8-[3,5-bis(trifluoromethyl)benzoyl]-1-thia-4,8-diazaspiro[4.5]decan-4-yl]-thiophen-2-ylmethanone
CID 4260414
[8-(4-chlorophenyl)sulfonyl-1-thia-4,8-diazaspiro[4.5]decan-4-yl]-(4-methylphenyl)methanone
CID 3959670
(8-naphthalen-2-ylsulfonyl-1-thia-4,8-diazaspiro[4.5]decan-4-yl)-phenylmethanone
CID 5222252
(2-chlorophenyl)-[8-(4-methoxyphenyl)sulfonyl-1-thia-4,8-diazaspiro[4.5]decan-4-yl]methanone
CID 4554146
(4-chlorophenyl)-[8-(thiophene-2-carbonyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]methanone
CID 4312387
2-methyl-1-[8-(4-methylphenyl)sulfonyl-1-thia-4,8-diazaspiro[4.5]decan-4-yl]propan-1-one
CID 3540254
1-[4-(thiophene-2-carbonyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]nonan-1-one
CID 5020903
2,2-dimethyl-1-[4-(4-nitrobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]propan-1-one
CID 4242317
1-[8-(4-methoxyphenyl)sulfonyl-1-thia-4,8-diazaspiro[4.5]decan-4-yl]-2-methylpropan-1-one
CID 3981006

Frequently Asked Questions

What is the IUPAC name of [8-(4-nitrophenyl)sulfonyl-1-thia-4,8-diazaspiro[4.5]decan-4-yl]-thiophen-2-ylmethanone?
The IUPAC name of [8-(4-nitrophenyl)sulfonyl-1-thia-4,8-diazaspiro[4.5]decan-4-yl]-thiophen-2-ylmethanone (CID 4039908) is [8-(4-nitrophenyl)sulfonyl-1-thia-4,8-diazaspiro[4.5]decan-4-yl]-thiophen-2-ylmethanone.
What is the SMILES notation for [8-(4-nitrophenyl)sulfonyl-1-thia-4,8-diazaspiro[4.5]decan-4-yl]-thiophen-2-ylmethanone?
The canonical SMILES for [8-(4-nitrophenyl)sulfonyl-1-thia-4,8-diazaspiro[4.5]decan-4-yl]-thiophen-2-ylmethanone is O=C(c1cccs1)N1CCSC12CCN(S(=O)(=O)c1ccc([N+](=O)[O-])cc1)CC2.
What is the InChIKey of [8-(4-nitrophenyl)sulfonyl-1-thia-4,8-diazaspiro[4.5]decan-4-yl]-thiophen-2-ylmethanone?
The InChIKey is GFYQKULCOLANCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O5S3/c22-17(16-2-1-12-27-16)20-11-13-28-18(20)7-9-19(10-8-18)29(25,26)15-5-3-14(4-6-15)21(23)24/h1-6,12H,7-11,13H2.
What are the key properties of [8-(4-nitrophenyl)sulfonyl-1-thia-4,8-diazaspiro[4.5]decan-4-yl]-thiophen-2-ylmethanone?
[8-(4-nitrophenyl)sulfonyl-1-thia-4,8-diazaspiro[4.5]decan-4-yl]-thiophen-2-ylmethanone has a molecular weight of 453.57 g/mol, XLogP of 3.03, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [8-(4-nitrophenyl)sulfonyl-1-thia-4,8-diazaspiro[4.5]decan-4-yl]-thiophen-2-ylmethanone is sourced from PubChem (CID 4039908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).