(4-chloro-3-nitrophenyl)-[4-(4-methylphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]methanone

C21H22ClN3O6S — CID 26843529

IUPAC(4-chloro-3-nitrophenyl)-[4-(4-methylphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]methanone
SMILESCc1ccc(S(=O)(=O)N2CCOC23CCN(C(=O)c2ccc(Cl)c([N+](=O)[O-])c2)CC3)cc1
InChIInChI=1S/C21H22ClN3O6S/c1-15-2-5-17(6-3-15)32(29,30)24-12-13-31-21(24)8-10-23(11-9-21)20(26)16-4-7-18(22)19(14-16)25(27)28/h2-7,14H,8-13H2,1H3
InChIKeyRJFHWHMIIDQCLY-UHFFFAOYSA-N
MW479.94 g/mol
LogP3.21
Rot. Bonds4

About (4-chloro-3-nitrophenyl)-[4-(4-methylphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]methanone

(4-chloro-3-nitrophenyl)-[4-(4-methylphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]methanone (PubChem CID 26843529) has the molecular formula C21H22ClN3O6S and a molecular weight of 479.94 g/mol. Its IUPAC name is (4-chloro-3-nitrophenyl)-[4-(4-methylphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]methanone.

Molecular Properties

Compound Name(4-chloro-3-nitrophenyl)-[4-(4-methylphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]methanone
PubChem CID26843529
Molecular FormulaC21H22ClN3O6S
Molecular Weight479.94 g/mol
Exact Mass479.09
IUPAC Name(4-chloro-3-nitrophenyl)-[4-(4-methylphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]methanone
SMILESCc1ccc(S(=O)(=O)N2CCOC23CCN(C(=O)c2ccc(Cl)c([N+](=O)[O-])c2)CC3)cc1
InChIInChI=1S/C21H22ClN3O6S/c1-15-2-5-17(6-3-15)32(29,30)24-12-13-31-21(24)8-10-23(11-9-21)20(26)16-4-7-18(22)19(14-16)25(27)28/h2-7,14H,8-13H2,1H3
InChIKeyRJFHWHMIIDQCLY-UHFFFAOYSA-N
XLogP3.21
TPSA110.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.94
LogP ≤ 53.21
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

[4-(4-chlorophenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]-(4-methylphenyl)methanone
CID 20962497
[4-(4-chlorophenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]-(3,4-dimethoxyphenyl)methanone
CID 20962491
[4-(4-methoxyphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]-(3-nitrophenyl)methanone
CID 44827512
docosa-1,3,5,7,9,11,13,15,17,19,21-undecayne;(4-nitrophenyl)-[4-(4-nitrophenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]methanone
CID 158502857
1-[4-(4-methylphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]butan-1-one
CID 7295598
(4-chloro-3-nitrophenyl)-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methanone
CID 4820494
[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-(4-chloro-3-nitrophenyl)methanone
CID 4813322
(3,4-difluorophenyl)-[4-(4-methoxyphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]methanone
CID 22581621
(4-chloro-3-nitrophenyl)-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methanone
CID 26203926
[4-(4-fluoro-3-methylphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]-(3-methylphenyl)methanone
CID 18564888
4-[4-(4-carboxyphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decane-8-carbonyl]benzoic acid;henicosa-1,3,5,7,9,11,13,15,17,19-decayne
CID 158030734
(4-tert-butylphenyl)-[4-(4-fluoro-3-methylphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]methanone
CID 18564887

Frequently Asked Questions

What is the IUPAC name of (4-chloro-3-nitrophenyl)-[4-(4-methylphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]methanone?
The IUPAC name of (4-chloro-3-nitrophenyl)-[4-(4-methylphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]methanone (CID 26843529) is (4-chloro-3-nitrophenyl)-[4-(4-methylphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]methanone.
What is the SMILES notation for (4-chloro-3-nitrophenyl)-[4-(4-methylphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]methanone?
The canonical SMILES for (4-chloro-3-nitrophenyl)-[4-(4-methylphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]methanone is Cc1ccc(S(=O)(=O)N2CCOC23CCN(C(=O)c2ccc(Cl)c([N+](=O)[O-])c2)CC3)cc1.
What is the InChIKey of (4-chloro-3-nitrophenyl)-[4-(4-methylphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]methanone?
The InChIKey is RJFHWHMIIDQCLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O6S/c1-15-2-5-17(6-3-15)32(29,30)24-12-13-31-21(24)8-10-23(11-9-21)20(26)16-4-7-18(22)19(14-16)25(27)28/h2-7,14H,8-13H2,1H3.
What are the key properties of (4-chloro-3-nitrophenyl)-[4-(4-methylphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]methanone?
(4-chloro-3-nitrophenyl)-[4-(4-methylphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]methanone has a molecular weight of 479.94 g/mol, XLogP of 3.21, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-3-nitrophenyl)-[4-(4-methylphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]methanone is sourced from PubChem (CID 26843529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).