4-bromo-N-[[(5S,9R)-2,4-dioxo-1,3-diazaspiro[4.4]nonan-9-yl]methyl]-3-methylbenzenesulfonamide

C15H18BrN3O4S — CID 97068150

IUPAC4-bromo-N-[[(5S,9R)-2,4-dioxo-1,3-diazaspiro[4.4]nonan-9-yl]methyl]-3-methylbenzenesulfonamide
SMILESCc1cc(S(=O)(=O)NC[C@H]2CCC[C@]23NC(=O)NC3=O)ccc1Br
InChIInChI=1S/C15H18BrN3O4S/c1-9-7-11(4-5-12(9)16)24(22,23)17-8-10-3-2-6-15(10)13(20)18-14(21)19-15/h4-5,7,10,17H,2-3,6,8H2,1H3,(H2,18,19,20,21)/t10-,15+/m1/s1
InChIKeyKAWFFLZESMXPBO-BMIGLBTASA-N
MW416.30 g/mol
LogP1.41
Rot. Bonds4

About 4-bromo-N-[[(5S,9R)-2,4-dioxo-1,3-diazaspiro[4.4]nonan-9-yl]methyl]-3-methylbenzenesulfonamide

4-bromo-N-[[(5S,9R)-2,4-dioxo-1,3-diazaspiro[4.4]nonan-9-yl]methyl]-3-methylbenzenesulfonamide (PubChem CID 97068150) has the molecular formula C15H18BrN3O4S and a molecular weight of 416.30 g/mol. Its IUPAC name is 4-bromo-N-[[(5S,9R)-2,4-dioxo-1,3-diazaspiro[4.4]nonan-9-yl]methyl]-3-methylbenzenesulfonamide.

Molecular Properties

Compound Name4-bromo-N-[[(5S,9R)-2,4-dioxo-1,3-diazaspiro[4.4]nonan-9-yl]methyl]-3-methylbenzenesulfonamide
PubChem CID97068150
Molecular FormulaC15H18BrN3O4S
Molecular Weight416.30 g/mol
Exact Mass415.02
IUPAC Name4-bromo-N-[[(5S,9R)-2,4-dioxo-1,3-diazaspiro[4.4]nonan-9-yl]methyl]-3-methylbenzenesulfonamide
SMILESCc1cc(S(=O)(=O)NC[C@H]2CCC[C@]23NC(=O)NC3=O)ccc1Br
InChIInChI=1S/C15H18BrN3O4S/c1-9-7-11(4-5-12(9)16)24(22,23)17-8-10-3-2-6-15(10)13(20)18-14(21)19-15/h4-5,7,10,17H,2-3,6,8H2,1H3,(H2,18,19,20,21)/t10-,15+/m1/s1
InChIKeyKAWFFLZESMXPBO-BMIGLBTASA-N
XLogP1.41
TPSA104.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.30
LogP ≤ 51.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Related Compounds

4-bromo-N-[[(5R,9R)-2,4-dioxo-1,3-diazaspiro[4.4]nonan-9-yl]methyl]-3-methylbenzenesulfonamide
CID 97068152
3,5-dichloro-N-[[(5R,9S)-2,4-dioxo-1,3-diazaspiro[4.4]nonan-9-yl]methyl]benzenesulfonamide
CID 97076287
6-chloro-N-[(2,4-dioxo-1,3-diazaspiro[4.4]nonan-9-yl)methyl]-2-methylpyridine-3-sulfonamide
CID 177036785
4-bromo-3-methyl-N-[2-(oxan-2-yl)ethyl]benzenesulfonamide
CID 103990999
9-(methylsulfonylmethyl)-1,3-diazaspiro[4.4]nonane-2,4-dione
CID 20798889
4-bromo-3-methyl-N-propylbenzenesulfonamide
CID 2439945
4-bromo-3-methyl-N-[3-(methylamino)propyl]benzenesulfonamide
CID 43606030
(5R,9R)-9-(aminomethyl)-1,3-diazaspiro[4.4]nonane-2,4-dione
CID 95566914
4-bromo-3-methyl-N-[2-[(3S)-pyrrolidin-3-yl]ethyl]benzenesulfonamide
CID 98571467
4-bromo-3-methyl-N-(2-oxocyclopentyl)benzenesulfonamide
CID 134362315
N-[(2,5-dioxoimidazolidin-4-yl)methyl]-3,4-dimethylbenzenesulfonamide
CID 110722347
N-(2-amino-2-methylpropyl)-4-bromo-3-methylbenzenesulfonamide
CID 115303618

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[[(5S,9R)-2,4-dioxo-1,3-diazaspiro[4.4]nonan-9-yl]methyl]-3-methylbenzenesulfonamide?
The IUPAC name of 4-bromo-N-[[(5S,9R)-2,4-dioxo-1,3-diazaspiro[4.4]nonan-9-yl]methyl]-3-methylbenzenesulfonamide (CID 97068150) is 4-bromo-N-[[(5S,9R)-2,4-dioxo-1,3-diazaspiro[4.4]nonan-9-yl]methyl]-3-methylbenzenesulfonamide.
What is the SMILES notation for 4-bromo-N-[[(5S,9R)-2,4-dioxo-1,3-diazaspiro[4.4]nonan-9-yl]methyl]-3-methylbenzenesulfonamide?
The canonical SMILES for 4-bromo-N-[[(5S,9R)-2,4-dioxo-1,3-diazaspiro[4.4]nonan-9-yl]methyl]-3-methylbenzenesulfonamide is Cc1cc(S(=O)(=O)NC[C@H]2CCC[C@]23NC(=O)NC3=O)ccc1Br.
What is the InChIKey of 4-bromo-N-[[(5S,9R)-2,4-dioxo-1,3-diazaspiro[4.4]nonan-9-yl]methyl]-3-methylbenzenesulfonamide?
The InChIKey is KAWFFLZESMXPBO-BMIGLBTASA-N. The full InChI is InChI=1S/C15H18BrN3O4S/c1-9-7-11(4-5-12(9)16)24(22,23)17-8-10-3-2-6-15(10)13(20)18-14(21)19-15/h4-5,7,10,17H,2-3,6,8H2,1H3,(H2,18,19,20,21)/t10-,15+/m1/s1.
What are the key properties of 4-bromo-N-[[(5S,9R)-2,4-dioxo-1,3-diazaspiro[4.4]nonan-9-yl]methyl]-3-methylbenzenesulfonamide?
4-bromo-N-[[(5S,9R)-2,4-dioxo-1,3-diazaspiro[4.4]nonan-9-yl]methyl]-3-methylbenzenesulfonamide has a molecular weight of 416.30 g/mol, XLogP of 1.41, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[[(5S,9R)-2,4-dioxo-1,3-diazaspiro[4.4]nonan-9-yl]methyl]-3-methylbenzenesulfonamide is sourced from PubChem (CID 97068150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).