(8-naphthalen-2-ylsulfonyl-1-thia-4,8-diazaspiro[4.5]decan-4-yl)-(3-nitrophenyl)methanone

C24H23N3O5S2 — CID 3566941

IUPAC(8-naphthalen-2-ylsulfonyl-1-thia-4,8-diazaspiro[4.5]decan-4-yl)-(3-nitrophenyl)methanone
SMILESO=C(c1cccc([N+](=O)[O-])c1)N1CCSC12CCN(S(=O)(=O)c1ccc3ccccc3c1)CC2
InChIInChI=1S/C24H23N3O5S2/c28-23(20-6-3-7-21(16-20)27(29)30)26-14-15-33-24(26)10-12-25(13-11-24)34(31,32)22-9-8-18-4-1-2-5-19(18)17-22/h1-9,16-17H,10-15H2
InChIKeyVCCVBBHNEYNODS-UHFFFAOYSA-N
MW497.60 g/mol
LogP4.12
Rot. Bonds4

About (8-naphthalen-2-ylsulfonyl-1-thia-4,8-diazaspiro[4.5]decan-4-yl)-(3-nitrophenyl)methanone

(8-naphthalen-2-ylsulfonyl-1-thia-4,8-diazaspiro[4.5]decan-4-yl)-(3-nitrophenyl)methanone (PubChem CID 3566941) has the molecular formula C24H23N3O5S2 and a molecular weight of 497.60 g/mol. Its IUPAC name is (8-naphthalen-2-ylsulfonyl-1-thia-4,8-diazaspiro[4.5]decan-4-yl)-(3-nitrophenyl)methanone.

Molecular Properties

Compound Name(8-naphthalen-2-ylsulfonyl-1-thia-4,8-diazaspiro[4.5]decan-4-yl)-(3-nitrophenyl)methanone
PubChem CID3566941
Molecular FormulaC24H23N3O5S2
Molecular Weight497.60 g/mol
Exact Mass497.11
IUPAC Name(8-naphthalen-2-ylsulfonyl-1-thia-4,8-diazaspiro[4.5]decan-4-yl)-(3-nitrophenyl)methanone
SMILESO=C(c1cccc([N+](=O)[O-])c1)N1CCSC12CCN(S(=O)(=O)c1ccc3ccccc3c1)CC2
InChIInChI=1S/C24H23N3O5S2/c28-23(20-6-3-7-21(16-20)27(29)30)26-14-15-33-24(26)10-12-25(13-11-24)34(31,32)22-9-8-18-4-1-2-5-19(18)17-22/h1-9,16-17H,10-15H2
InChIKeyVCCVBBHNEYNODS-UHFFFAOYSA-N
XLogP4.12
TPSA100.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.60
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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)-phenylmethanone
CID 5222252
[8-(4-methoxyphenyl)sulfonyl-1-thia-4,8-diazaspiro[4.5]decan-4-yl]-(3-nitrophenyl)methanone
CID 3484505
1-[4-(3-nitrobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]ethanone
CID 42773830
N,N-dimethyl-4-(3-nitrobenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
CID 3877111
[4-(3-nitrobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-(4-phenylphenyl)methanone
CID 4984034
2-methoxy-1-[4-(3-nitrobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]ethanone
CID 3940486
[8-(4-nitrophenyl)sulfonyl-1-thia-4,8-diazaspiro[4.5]decan-4-yl]-thiophen-2-ylmethanone
CID 4039908
(3-fluorophenyl)-(8-naphthalen-1-ylsulfonyl-1-thia-4,8-diazaspiro[4.5]decan-4-yl)methanone
CID 3398412
1-[4-(3-nitrobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]octan-1-one
CID 4543860
[2-(3-nitrophenyl)-2-oxoethyl] 1-naphthalen-2-ylsulfonylpiperidine-4-carboxylate
CID 1347495
(2-chlorophenyl)-[8-(4-methoxyphenyl)sulfonyl-1-thia-4,8-diazaspiro[4.5]decan-4-yl]methanone
CID 4554146
1-naphthalen-2-ylsulfonyl-4-[(3-nitrophenyl)methyl]piperazine;oxalic acid
CID 2901433

Frequently Asked Questions

What is the IUPAC name of (8-naphthalen-2-ylsulfonyl-1-thia-4,8-diazaspiro[4.5]decan-4-yl)-(3-nitrophenyl)methanone?
The IUPAC name of (8-naphthalen-2-ylsulfonyl-1-thia-4,8-diazaspiro[4.5]decan-4-yl)-(3-nitrophenyl)methanone (CID 3566941) is (8-naphthalen-2-ylsulfonyl-1-thia-4,8-diazaspiro[4.5]decan-4-yl)-(3-nitrophenyl)methanone.
What is the SMILES notation for (8-naphthalen-2-ylsulfonyl-1-thia-4,8-diazaspiro[4.5]decan-4-yl)-(3-nitrophenyl)methanone?
The canonical SMILES for (8-naphthalen-2-ylsulfonyl-1-thia-4,8-diazaspiro[4.5]decan-4-yl)-(3-nitrophenyl)methanone is O=C(c1cccc([N+](=O)[O-])c1)N1CCSC12CCN(S(=O)(=O)c1ccc3ccccc3c1)CC2.
What is the InChIKey of (8-naphthalen-2-ylsulfonyl-1-thia-4,8-diazaspiro[4.5]decan-4-yl)-(3-nitrophenyl)methanone?
The InChIKey is VCCVBBHNEYNODS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O5S2/c28-23(20-6-3-7-21(16-20)27(29)30)26-14-15-33-24(26)10-12-25(13-11-24)34(31,32)22-9-8-18-4-1-2-5-19(18)17-22/h1-9,16-17H,10-15H2.
What are the key properties of (8-naphthalen-2-ylsulfonyl-1-thia-4,8-diazaspiro[4.5]decan-4-yl)-(3-nitrophenyl)methanone?
(8-naphthalen-2-ylsulfonyl-1-thia-4,8-diazaspiro[4.5]decan-4-yl)-(3-nitrophenyl)methanone has a molecular weight of 497.60 g/mol, XLogP of 4.12, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (8-naphthalen-2-ylsulfonyl-1-thia-4,8-diazaspiro[4.5]decan-4-yl)-(3-nitrophenyl)methanone is sourced from PubChem (CID 3566941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).