9-(4-bromophenyl)sulfonyl-4-[1-(methoxymethyl)cyclopropyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one

C19H25BrN2O5S — CID 69086212

IUPAC9-(4-bromophenyl)sulfonyl-4-[1-(methoxymethyl)cyclopropyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
SMILESCOCC1(N2CC3(CCN(S(=O)(=O)c4ccc(Br)cc4)CC3)OCC2=O)CC1
InChIInChI=1S/C19H25BrN2O5S/c1-26-14-18(6-7-18)22-13-19(27-12-17(22)23)8-10-21(11-9-19)28(24,25)16-4-2-15(20)3-5-16/h2-5H,6-14H2,1H3
InChIKeyYRALPCURBPPNBG-UHFFFAOYSA-N
MW473.39 g/mol
LogP2.01
Rot. Bonds5

About 9-(4-bromophenyl)sulfonyl-4-[1-(methoxymethyl)cyclopropyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one

9-(4-bromophenyl)sulfonyl-4-[1-(methoxymethyl)cyclopropyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one (PubChem CID 69086212) has the molecular formula C19H25BrN2O5S and a molecular weight of 473.39 g/mol. Its IUPAC name is 9-(4-bromophenyl)sulfonyl-4-[1-(methoxymethyl)cyclopropyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name9-(4-bromophenyl)sulfonyl-4-[1-(methoxymethyl)cyclopropyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
PubChem CID69086212
Molecular FormulaC19H25BrN2O5S
Molecular Weight473.39 g/mol
Exact Mass472.07
IUPAC Name9-(4-bromophenyl)sulfonyl-4-[1-(methoxymethyl)cyclopropyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
SMILESCOCC1(N2CC3(CCN(S(=O)(=O)c4ccc(Br)cc4)CC3)OCC2=O)CC1
InChIInChI=1S/C19H25BrN2O5S/c1-26-14-18(6-7-18)22-13-19(27-12-17(22)23)8-10-21(11-9-19)28(24,25)16-4-2-15(20)3-5-16/h2-5H,6-14H2,1H3
InChIKeyYRALPCURBPPNBG-UHFFFAOYSA-N
XLogP2.01
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.39
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

8-(4-bromophenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decane
CID 59565094
9-[(2-fluoro-4-quinolin-7-ylphenyl)methyl]-4-[1-(methoxymethyl)cyclopropyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 72721699
9-[4-(3-fluoroquinolin-7-yl)phenyl]sulfonyl-4-(1-methylcyclopropyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 69084417
benzyl 7-(4-bromophenyl)sulfonyl-8a-(hydroxymethyl)-5-oxospiro[6,8-dihydro-3H-[1,3]oxazolo[3,2-a]pyrazine-2,4'-piperidine]-1'-carboxylate
CID 151740201
9-(4-bromo-2-fluorophenyl)sulfonyl-4-cyclopropyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 69081813
1-(4-bromophenyl)sulfonyl-4-methylpiperidine
CID 3118654
1-(4-fluorophenyl)sulfonyl-4-(methoxymethyl)piperidine-4-carbonitrile
CID 166188442
1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-2-(2-methoxyethoxy)ethanone
CID 108570041
4-[4-(4-bromophenoxy)phenyl]sulfonylmorpholine
CID 1257549
N-[[1-(4-bromophenyl)sulfonyl-4-hydroxypiperidin-4-yl]methyl]-2-chloropropanamide
CID 123837669
9-(4-bromophenyl)sulfonyl-2-cyclopropyl-2,9-diazaspiro[5.5]undecan-3-one
CID 69083404
[(2R)-1,1,1-trifluoro-3-[(4-methoxyphenyl)methoxy]propan-2-yl] 4-(4-bromophenyl)sulfonyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate
CID 126506283

Frequently Asked Questions

What is the IUPAC name of 9-(4-bromophenyl)sulfonyl-4-[1-(methoxymethyl)cyclopropyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The IUPAC name of 9-(4-bromophenyl)sulfonyl-4-[1-(methoxymethyl)cyclopropyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one (CID 69086212) is 9-(4-bromophenyl)sulfonyl-4-[1-(methoxymethyl)cyclopropyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one.
What is the SMILES notation for 9-(4-bromophenyl)sulfonyl-4-[1-(methoxymethyl)cyclopropyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The canonical SMILES for 9-(4-bromophenyl)sulfonyl-4-[1-(methoxymethyl)cyclopropyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one is COCC1(N2CC3(CCN(S(=O)(=O)c4ccc(Br)cc4)CC3)OCC2=O)CC1.
What is the InChIKey of 9-(4-bromophenyl)sulfonyl-4-[1-(methoxymethyl)cyclopropyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The InChIKey is YRALPCURBPPNBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25BrN2O5S/c1-26-14-18(6-7-18)22-13-19(27-12-17(22)23)8-10-21(11-9-19)28(24,25)16-4-2-15(20)3-5-16/h2-5H,6-14H2,1H3.
What are the key properties of 9-(4-bromophenyl)sulfonyl-4-[1-(methoxymethyl)cyclopropyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
9-(4-bromophenyl)sulfonyl-4-[1-(methoxymethyl)cyclopropyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one has a molecular weight of 473.39 g/mol, XLogP of 2.01, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-bromophenyl)sulfonyl-4-[1-(methoxymethyl)cyclopropyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 69086212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).