(6S,10R)-10-(4-bromophenyl)-4-(4-methylphenyl)sulfonyl-1,9-dioxa-4-azaspiro[5.5]undecane

C21H24BrNO4S — CID 134949524

IUPAC(6S,10R)-10-(4-bromophenyl)-4-(4-methylphenyl)sulfonyl-1,9-dioxa-4-azaspiro[5.5]undecane
SMILESCc1ccc(S(=O)(=O)N2CCO[C@]3(CCO[C@@H](c4ccc(Br)cc4)C3)C2)cc1
InChIInChI=1S/C21H24BrNO4S/c1-16-2-8-19(9-3-16)28(24,25)23-11-13-27-21(15-23)10-12-26-20(14-21)17-4-6-18(22)7-5-17/h2-9,20H,10-15H2,1H3/t20-,21+/m1/s1
InChIKeyQNNXPAYRICELSH-RTWAWAEBSA-N
MW466.40 g/mol
LogP4.07
Rot. Bonds3

About (6S,10R)-10-(4-bromophenyl)-4-(4-methylphenyl)sulfonyl-1,9-dioxa-4-azaspiro[5.5]undecane

(6S,10R)-10-(4-bromophenyl)-4-(4-methylphenyl)sulfonyl-1,9-dioxa-4-azaspiro[5.5]undecane (PubChem CID 134949524) has the molecular formula C21H24BrNO4S and a molecular weight of 466.40 g/mol. Its IUPAC name is (6S,10R)-10-(4-bromophenyl)-4-(4-methylphenyl)sulfonyl-1,9-dioxa-4-azaspiro[5.5]undecane.

Molecular Properties

Compound Name(6S,10R)-10-(4-bromophenyl)-4-(4-methylphenyl)sulfonyl-1,9-dioxa-4-azaspiro[5.5]undecane
PubChem CID134949524
Molecular FormulaC21H24BrNO4S
Molecular Weight466.40 g/mol
Exact Mass465.06
IUPAC Name(6S,10R)-10-(4-bromophenyl)-4-(4-methylphenyl)sulfonyl-1,9-dioxa-4-azaspiro[5.5]undecane
SMILESCc1ccc(S(=O)(=O)N2CCO[C@]3(CCO[C@@H](c4ccc(Br)cc4)C3)C2)cc1
InChIInChI=1S/C21H24BrNO4S/c1-16-2-8-19(9-3-16)28(24,25)23-11-13-27-21(15-23)10-12-26-20(14-21)17-4-6-18(22)7-5-17/h2-9,20H,10-15H2,1H3/t20-,21+/m1/s1
InChIKeyQNNXPAYRICELSH-RTWAWAEBSA-N
XLogP4.07
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.40
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (6S,10R)-10-(4-bromophenyl)-4-(4-methylphenyl)sulfonyl-1,9-dioxa-4-azaspiro[5.5]undecane with MolForge

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Related Compounds

4-(4-bromophenyl)sulfonyl-2-(4-methylphenyl)morpholine
CID 110326570
(6S,10S)-4-(4-methylphenyl)sulfonyl-10-(2-methylpropyl)-1,9-dioxa-4-azaspiro[5.5]undecane
CID 134949531
2-(4-methylphenyl)-4-(4-methylphenyl)sulfonylmorpholine
CID 110326567
1-[8-(4-bromophenyl)sulfonyl-5-oxa-2,8-diazaspiro[3.5]nonan-2-yl]-2-sulfanylethanone
CID 172876331
N-[4-[2-(4-methylphenyl)morpholin-4-yl]sulfonylphenyl]acetamide
CID 110326603
4-(6-oxa-9-azaspiro[4.5]decan-9-ylsulfonyl)aniline
CID 86790752
(2S)-2-methyl-4-(4-methylphenyl)sulfonylmorpholine-2-carboxamide
CID 95839416
4,10-bis-(4-methylphenyl)sulfonyl-1,7-dioxa-4,10-diazacyclododecane
CID 1101145
(2S)-N,2-dimethyl-4-(4-methylphenyl)sulfonylmorpholine-2-carboxamide
CID 95839418
(2R)-2-(4-bromophenyl)-1-(4-methylphenyl)sulfonylaziridine
CID 7360494
(2R)-2-methyl-4-(4-methylphenyl)sulfonyl-2-phenyl-1,9-dioxa-4-azaspiro[5.5]undecane
CID 164674840
1-[4-(benzenesulfonyl)-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]ethanone
CID 134077394

Frequently Asked Questions

What is the IUPAC name of (6S,10R)-10-(4-bromophenyl)-4-(4-methylphenyl)sulfonyl-1,9-dioxa-4-azaspiro[5.5]undecane?
The IUPAC name of (6S,10R)-10-(4-bromophenyl)-4-(4-methylphenyl)sulfonyl-1,9-dioxa-4-azaspiro[5.5]undecane (CID 134949524) is (6S,10R)-10-(4-bromophenyl)-4-(4-methylphenyl)sulfonyl-1,9-dioxa-4-azaspiro[5.5]undecane.
What is the SMILES notation for (6S,10R)-10-(4-bromophenyl)-4-(4-methylphenyl)sulfonyl-1,9-dioxa-4-azaspiro[5.5]undecane?
The canonical SMILES for (6S,10R)-10-(4-bromophenyl)-4-(4-methylphenyl)sulfonyl-1,9-dioxa-4-azaspiro[5.5]undecane is Cc1ccc(S(=O)(=O)N2CCO[C@]3(CCO[C@@H](c4ccc(Br)cc4)C3)C2)cc1.
What is the InChIKey of (6S,10R)-10-(4-bromophenyl)-4-(4-methylphenyl)sulfonyl-1,9-dioxa-4-azaspiro[5.5]undecane?
The InChIKey is QNNXPAYRICELSH-RTWAWAEBSA-N. The full InChI is InChI=1S/C21H24BrNO4S/c1-16-2-8-19(9-3-16)28(24,25)23-11-13-27-21(15-23)10-12-26-20(14-21)17-4-6-18(22)7-5-17/h2-9,20H,10-15H2,1H3/t20-,21+/m1/s1.
What are the key properties of (6S,10R)-10-(4-bromophenyl)-4-(4-methylphenyl)sulfonyl-1,9-dioxa-4-azaspiro[5.5]undecane?
(6S,10R)-10-(4-bromophenyl)-4-(4-methylphenyl)sulfonyl-1,9-dioxa-4-azaspiro[5.5]undecane has a molecular weight of 466.40 g/mol, XLogP of 4.07, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,10R)-10-(4-bromophenyl)-4-(4-methylphenyl)sulfonyl-1,9-dioxa-4-azaspiro[5.5]undecane is sourced from PubChem (CID 134949524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).