(2-bromophenyl)-[4-(4-methoxyphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]methanone

C21H23BrN2O5S — CID 22584190

IUPAC(2-bromophenyl)-[4-(4-methoxyphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]methanone
SMILESCOc1ccc(S(=O)(=O)N2CCOC23CCN(C(=O)c2ccccc2Br)CC3)cc1
InChIInChI=1S/C21H23BrN2O5S/c1-28-16-6-8-17(9-7-16)30(26,27)24-14-15-29-21(24)10-12-23(13-11-21)20(25)18-4-2-3-5-19(18)22/h2-9H,10-15H2,1H3
InChIKeyIDPOFOLHQKFCCN-UHFFFAOYSA-N
MW495.40 g/mol
LogP3.11
Rot. Bonds4

About (2-bromophenyl)-[4-(4-methoxyphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]methanone

(2-bromophenyl)-[4-(4-methoxyphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]methanone (PubChem CID 22584190) has the molecular formula C21H23BrN2O5S and a molecular weight of 495.40 g/mol. Its IUPAC name is (2-bromophenyl)-[4-(4-methoxyphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]methanone.

Molecular Properties

Compound Name(2-bromophenyl)-[4-(4-methoxyphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]methanone
PubChem CID22584190
Molecular FormulaC21H23BrN2O5S
Molecular Weight495.40 g/mol
Exact Mass494.05
IUPAC Name(2-bromophenyl)-[4-(4-methoxyphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]methanone
SMILESCOc1ccc(S(=O)(=O)N2CCOC23CCN(C(=O)c2ccccc2Br)CC3)cc1
InChIInChI=1S/C21H23BrN2O5S/c1-28-16-6-8-17(9-7-16)30(26,27)24-14-15-29-21(24)10-12-23(13-11-21)20(25)18-4-2-3-5-19(18)22/h2-9H,10-15H2,1H3
InChIKeyIDPOFOLHQKFCCN-UHFFFAOYSA-N
XLogP3.11
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.40
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2-bromophenyl)-[4-(4-methoxyphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]methanone?
The IUPAC name of (2-bromophenyl)-[4-(4-methoxyphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]methanone (CID 22584190) is (2-bromophenyl)-[4-(4-methoxyphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]methanone.
What is the SMILES notation for (2-bromophenyl)-[4-(4-methoxyphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]methanone?
The canonical SMILES for (2-bromophenyl)-[4-(4-methoxyphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]methanone is COc1ccc(S(=O)(=O)N2CCOC23CCN(C(=O)c2ccccc2Br)CC3)cc1.
What is the InChIKey of (2-bromophenyl)-[4-(4-methoxyphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]methanone?
The InChIKey is IDPOFOLHQKFCCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrN2O5S/c1-28-16-6-8-17(9-7-16)30(26,27)24-14-15-29-21(24)10-12-23(13-11-21)20(25)18-4-2-3-5-19(18)22/h2-9H,10-15H2,1H3.
What are the key properties of (2-bromophenyl)-[4-(4-methoxyphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]methanone?
(2-bromophenyl)-[4-(4-methoxyphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]methanone has a molecular weight of 495.40 g/mol, XLogP of 3.11, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromophenyl)-[4-(4-methoxyphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]methanone is sourced from PubChem (CID 22584190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).