(4-bromophenyl)-[8-(4-methylphenyl)sulfonyl-1-thia-4,8-diazaspiro[4.5]decan-4-yl]methanone

C21H23BrN2O3S2 — CID 3511981

IUPAC(4-bromophenyl)-[8-(4-methylphenyl)sulfonyl-1-thia-4,8-diazaspiro[4.5]decan-4-yl]methanone
SMILESCc1ccc(S(=O)(=O)N2CCC3(CC2)SCCN3C(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C21H23BrN2O3S2/c1-16-2-8-19(9-3-16)29(26,27)23-12-10-21(11-13-23)24(14-15-28-21)20(25)17-4-6-18(22)7-5-17/h2-9H,10-15H2,1H3
InChIKeyDUYRWUUSVBVWEH-UHFFFAOYSA-N
MW495.46 g/mol
LogP4.13
Rot. Bonds3

About (4-bromophenyl)-[8-(4-methylphenyl)sulfonyl-1-thia-4,8-diazaspiro[4.5]decan-4-yl]methanone

(4-bromophenyl)-[8-(4-methylphenyl)sulfonyl-1-thia-4,8-diazaspiro[4.5]decan-4-yl]methanone (PubChem CID 3511981) has the molecular formula C21H23BrN2O3S2 and a molecular weight of 495.46 g/mol. Its IUPAC name is (4-bromophenyl)-[8-(4-methylphenyl)sulfonyl-1-thia-4,8-diazaspiro[4.5]decan-4-yl]methanone.

Molecular Properties

Compound Name(4-bromophenyl)-[8-(4-methylphenyl)sulfonyl-1-thia-4,8-diazaspiro[4.5]decan-4-yl]methanone
PubChem CID3511981
Molecular FormulaC21H23BrN2O3S2
Molecular Weight495.46 g/mol
Exact Mass494.03
IUPAC Name(4-bromophenyl)-[8-(4-methylphenyl)sulfonyl-1-thia-4,8-diazaspiro[4.5]decan-4-yl]methanone
SMILESCc1ccc(S(=O)(=O)N2CCC3(CC2)SCCN3C(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C21H23BrN2O3S2/c1-16-2-8-19(9-3-16)29(26,27)23-12-10-21(11-13-23)24(14-15-28-21)20(25)17-4-6-18(22)7-5-17/h2-9H,10-15H2,1H3
InChIKeyDUYRWUUSVBVWEH-UHFFFAOYSA-N
XLogP4.13
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.46
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4-bromophenyl)-[8-(4-methylphenyl)sulfonyl-1-thia-4,8-diazaspiro[4.5]decan-4-yl]methanone?
The IUPAC name of (4-bromophenyl)-[8-(4-methylphenyl)sulfonyl-1-thia-4,8-diazaspiro[4.5]decan-4-yl]methanone (CID 3511981) is (4-bromophenyl)-[8-(4-methylphenyl)sulfonyl-1-thia-4,8-diazaspiro[4.5]decan-4-yl]methanone.
What is the SMILES notation for (4-bromophenyl)-[8-(4-methylphenyl)sulfonyl-1-thia-4,8-diazaspiro[4.5]decan-4-yl]methanone?
The canonical SMILES for (4-bromophenyl)-[8-(4-methylphenyl)sulfonyl-1-thia-4,8-diazaspiro[4.5]decan-4-yl]methanone is Cc1ccc(S(=O)(=O)N2CCC3(CC2)SCCN3C(=O)c2ccc(Br)cc2)cc1.
What is the InChIKey of (4-bromophenyl)-[8-(4-methylphenyl)sulfonyl-1-thia-4,8-diazaspiro[4.5]decan-4-yl]methanone?
The InChIKey is DUYRWUUSVBVWEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrN2O3S2/c1-16-2-8-19(9-3-16)29(26,27)23-12-10-21(11-13-23)24(14-15-28-21)20(25)17-4-6-18(22)7-5-17/h2-9H,10-15H2,1H3.
What are the key properties of (4-bromophenyl)-[8-(4-methylphenyl)sulfonyl-1-thia-4,8-diazaspiro[4.5]decan-4-yl]methanone?
(4-bromophenyl)-[8-(4-methylphenyl)sulfonyl-1-thia-4,8-diazaspiro[4.5]decan-4-yl]methanone has a molecular weight of 495.46 g/mol, XLogP of 4.13, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromophenyl)-[8-(4-methylphenyl)sulfonyl-1-thia-4,8-diazaspiro[4.5]decan-4-yl]methanone is sourced from PubChem (CID 3511981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).