(2-chloro-4-nitrophenyl)-(4-thiophen-2-ylsulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl)methanone

C18H18ClN3O6S2 — CID 18577928

IUPAC(2-chloro-4-nitrophenyl)-(4-thiophen-2-ylsulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl)methanone
SMILESO=C(c1ccc([N+](=O)[O-])cc1Cl)N1CCC2(CC1)OCCN2S(=O)(=O)c1cccs1
InChIInChI=1S/C18H18ClN3O6S2/c19-15-12-13(22(24)25)3-4-14(15)17(23)20-7-5-18(6-8-20)21(9-10-28-18)30(26,27)16-2-1-11-29-16/h1-4,11-12H,5-10H2
InChIKeyBHDFWPFRYDUXJL-UHFFFAOYSA-N
MW471.94 g/mol
LogP2.96
Rot. Bonds4

About (2-chloro-4-nitrophenyl)-(4-thiophen-2-ylsulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl)methanone

(2-chloro-4-nitrophenyl)-(4-thiophen-2-ylsulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl)methanone (PubChem CID 18577928) has the molecular formula C18H18ClN3O6S2 and a molecular weight of 471.94 g/mol. Its IUPAC name is (2-chloro-4-nitrophenyl)-(4-thiophen-2-ylsulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl)methanone.

Molecular Properties

Compound Name(2-chloro-4-nitrophenyl)-(4-thiophen-2-ylsulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl)methanone
PubChem CID18577928
Molecular FormulaC18H18ClN3O6S2
Molecular Weight471.94 g/mol
Exact Mass471.03
IUPAC Name(2-chloro-4-nitrophenyl)-(4-thiophen-2-ylsulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl)methanone
SMILESO=C(c1ccc([N+](=O)[O-])cc1Cl)N1CCC2(CC1)OCCN2S(=O)(=O)c1cccs1
InChIInChI=1S/C18H18ClN3O6S2/c19-15-12-13(22(24)25)3-4-14(15)17(23)20-7-5-18(6-8-20)21(9-10-28-18)30(26,27)16-2-1-11-29-16/h1-4,11-12H,5-10H2
InChIKeyBHDFWPFRYDUXJL-UHFFFAOYSA-N
XLogP2.96
TPSA110.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.94
LogP ≤ 52.96
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

(3-chlorophenyl)-(4-thiophen-2-ylsulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl)methanone
CID 22584257
1-(4-thiophen-2-ylsulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl)ethanone
CID 7384380
(4-ethoxyphenyl)-(4-thiophen-2-ylsulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl)methanone
CID 18577926
[4-(4-methoxyphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]-(3-nitrophenyl)methanone
CID 44827512
[4-(4-chlorophenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]-thiophen-2-ylmethanone
CID 20962479
[4-(2-chloro-4-nitrobenzoyl)piperazin-1-yl]-phenylmethanone
CID 7936754
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
(4-chloro-3-nitrophenyl)-[4-(4-methylphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]methanone
CID 26843529
4-[[2-oxo-2-(4-thiophen-2-ylsulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl)acetyl]amino]benzamide
CID 16823137
[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-(2-chloro-4-nitrophenyl)methanone
CID 34342853
[4-(4-fluoro-3-methylphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]-thiophen-2-ylmethanone
CID 20962524
[4-(4-nitrobenzoyl)-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]-(4-nitrophenyl)methanone
CID 46199252

Frequently Asked Questions

What is the IUPAC name of (2-chloro-4-nitrophenyl)-(4-thiophen-2-ylsulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl)methanone?
The IUPAC name of (2-chloro-4-nitrophenyl)-(4-thiophen-2-ylsulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl)methanone (CID 18577928) is (2-chloro-4-nitrophenyl)-(4-thiophen-2-ylsulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl)methanone.
What is the SMILES notation for (2-chloro-4-nitrophenyl)-(4-thiophen-2-ylsulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl)methanone?
The canonical SMILES for (2-chloro-4-nitrophenyl)-(4-thiophen-2-ylsulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl)methanone is O=C(c1ccc([N+](=O)[O-])cc1Cl)N1CCC2(CC1)OCCN2S(=O)(=O)c1cccs1.
What is the InChIKey of (2-chloro-4-nitrophenyl)-(4-thiophen-2-ylsulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl)methanone?
The InChIKey is BHDFWPFRYDUXJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3O6S2/c19-15-12-13(22(24)25)3-4-14(15)17(23)20-7-5-18(6-8-20)21(9-10-28-18)30(26,27)16-2-1-11-29-16/h1-4,11-12H,5-10H2.
What are the key properties of (2-chloro-4-nitrophenyl)-(4-thiophen-2-ylsulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl)methanone?
(2-chloro-4-nitrophenyl)-(4-thiophen-2-ylsulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl)methanone has a molecular weight of 471.94 g/mol, XLogP of 2.96, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-4-nitrophenyl)-(4-thiophen-2-ylsulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl)methanone is sourced from PubChem (CID 18577928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).