[8-(4-methoxyphenyl)sulfonyl-1-thia-4,8-diazaspiro[4.5]decan-4-yl]-(3-nitrophenyl)methanone

C21H23N3O6S2 — CID 3484505

IUPAC[8-(4-methoxyphenyl)sulfonyl-1-thia-4,8-diazaspiro[4.5]decan-4-yl]-(3-nitrophenyl)methanone
SMILESCOc1ccc(S(=O)(=O)N2CCC3(CC2)SCCN3C(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C21H23N3O6S2/c1-30-18-5-7-19(8-6-18)32(28,29)22-11-9-21(10-12-22)23(13-14-31-21)20(25)16-3-2-4-17(15-16)24(26)27/h2-8,15H,9-14H2,1H3
InChIKeyICHFBEQNOMANOP-UHFFFAOYSA-N
MW477.56 g/mol
LogP2.97
Rot. Bonds5

About [8-(4-methoxyphenyl)sulfonyl-1-thia-4,8-diazaspiro[4.5]decan-4-yl]-(3-nitrophenyl)methanone

[8-(4-methoxyphenyl)sulfonyl-1-thia-4,8-diazaspiro[4.5]decan-4-yl]-(3-nitrophenyl)methanone (PubChem CID 3484505) has the molecular formula C21H23N3O6S2 and a molecular weight of 477.56 g/mol. Its IUPAC name is [8-(4-methoxyphenyl)sulfonyl-1-thia-4,8-diazaspiro[4.5]decan-4-yl]-(3-nitrophenyl)methanone.

Molecular Properties

Compound Name[8-(4-methoxyphenyl)sulfonyl-1-thia-4,8-diazaspiro[4.5]decan-4-yl]-(3-nitrophenyl)methanone
PubChem CID3484505
Molecular FormulaC21H23N3O6S2
Molecular Weight477.56 g/mol
Exact Mass477.10
IUPAC Name[8-(4-methoxyphenyl)sulfonyl-1-thia-4,8-diazaspiro[4.5]decan-4-yl]-(3-nitrophenyl)methanone
SMILESCOc1ccc(S(=O)(=O)N2CCC3(CC2)SCCN3C(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C21H23N3O6S2/c1-30-18-5-7-19(8-6-18)32(28,29)22-11-9-21(10-12-22)23(13-14-31-21)20(25)16-3-2-4-17(15-16)24(26)27/h2-8,15H,9-14H2,1H3
InChIKeyICHFBEQNOMANOP-UHFFFAOYSA-N
XLogP2.97
TPSA110.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.56
LogP ≤ 52.97
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-naphthalen-2-ylsulfonyl-1-thia-4,8-diazaspiro[4.5]decan-4-yl)-(3-nitrophenyl)methanone
CID 3566941
1-[4-(3-nitrobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]ethanone
CID 42773830
(2-chlorophenyl)-[8-(4-methoxyphenyl)sulfonyl-1-thia-4,8-diazaspiro[4.5]decan-4-yl]methanone
CID 4554146
2-methoxy-1-[4-(3-nitrobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]ethanone
CID 3940486
N,N-dimethyl-4-(3-nitrobenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
CID 3877111
1-[8-(4-methoxyphenyl)sulfonyl-1-thia-4,8-diazaspiro[4.5]decan-4-yl]-2-methylpropan-1-one
CID 3981006
[8-(2-chloro-4-nitrobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]-(3-methoxyphenyl)methanone
CID 42773603
(8-naphthalen-2-ylsulfonyl-1-thia-4,8-diazaspiro[4.5]decan-4-yl)-phenylmethanone
CID 5222252
[8-(4-nitrophenyl)sulfonyl-1-thia-4,8-diazaspiro[4.5]decan-4-yl]-thiophen-2-ylmethanone
CID 4039908
[8-(2,5-dichlorophenyl)sulfonyl-1-thia-4,8-diazaspiro[4.5]decan-4-yl]-(4-methoxyphenyl)methanone
CID 3273614
[4-(3-nitrobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-(4-phenylphenyl)methanone
CID 4984034
[4-(4-methoxyphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]-(3-nitrophenyl)methanone
CID 44827512

Frequently Asked Questions

What is the IUPAC name of [8-(4-methoxyphenyl)sulfonyl-1-thia-4,8-diazaspiro[4.5]decan-4-yl]-(3-nitrophenyl)methanone?
The IUPAC name of [8-(4-methoxyphenyl)sulfonyl-1-thia-4,8-diazaspiro[4.5]decan-4-yl]-(3-nitrophenyl)methanone (CID 3484505) is [8-(4-methoxyphenyl)sulfonyl-1-thia-4,8-diazaspiro[4.5]decan-4-yl]-(3-nitrophenyl)methanone.
What is the SMILES notation for [8-(4-methoxyphenyl)sulfonyl-1-thia-4,8-diazaspiro[4.5]decan-4-yl]-(3-nitrophenyl)methanone?
The canonical SMILES for [8-(4-methoxyphenyl)sulfonyl-1-thia-4,8-diazaspiro[4.5]decan-4-yl]-(3-nitrophenyl)methanone is COc1ccc(S(=O)(=O)N2CCC3(CC2)SCCN3C(=O)c2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of [8-(4-methoxyphenyl)sulfonyl-1-thia-4,8-diazaspiro[4.5]decan-4-yl]-(3-nitrophenyl)methanone?
The InChIKey is ICHFBEQNOMANOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O6S2/c1-30-18-5-7-19(8-6-18)32(28,29)22-11-9-21(10-12-22)23(13-14-31-21)20(25)16-3-2-4-17(15-16)24(26)27/h2-8,15H,9-14H2,1H3.
What are the key properties of [8-(4-methoxyphenyl)sulfonyl-1-thia-4,8-diazaspiro[4.5]decan-4-yl]-(3-nitrophenyl)methanone?
[8-(4-methoxyphenyl)sulfonyl-1-thia-4,8-diazaspiro[4.5]decan-4-yl]-(3-nitrophenyl)methanone has a molecular weight of 477.56 g/mol, XLogP of 2.97, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [8-(4-methoxyphenyl)sulfonyl-1-thia-4,8-diazaspiro[4.5]decan-4-yl]-(3-nitrophenyl)methanone is sourced from PubChem (CID 3484505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).