4-bromo-N-[(2S)-1-(1,1-dioxo-1,4-thiazinan-4-yl)-3-methyl-1-oxobutan-2-yl]benzenesulfonamide

C15H21BrN2O5S2 — CID 56520176

IUPAC4-bromo-N-[(2S)-1-(1,1-dioxo-1,4-thiazinan-4-yl)-3-methyl-1-oxobutan-2-yl]benzenesulfonamide
SMILESCC(C)[C@H](NS(=O)(=O)c1ccc(Br)cc1)C(=O)N1CCS(=O)(=O)CC1
InChIInChI=1S/C15H21BrN2O5S2/c1-11(2)14(15(19)18-7-9-24(20,21)10-8-18)17-25(22,23)13-5-3-12(16)4-6-13/h3-6,11,14,17H,7-10H2,1-2H3/t14-/m0/s1
InChIKeyMLGODNQFCPPMPK-AWEZNQCLSA-N
MW453.38 g/mol
LogP1.01
Rot. Bonds5

About 4-bromo-N-[(2S)-1-(1,1-dioxo-1,4-thiazinan-4-yl)-3-methyl-1-oxobutan-2-yl]benzenesulfonamide

4-bromo-N-[(2S)-1-(1,1-dioxo-1,4-thiazinan-4-yl)-3-methyl-1-oxobutan-2-yl]benzenesulfonamide (PubChem CID 56520176) has the molecular formula C15H21BrN2O5S2 and a molecular weight of 453.38 g/mol. Its IUPAC name is 4-bromo-N-[(2S)-1-(1,1-dioxo-1,4-thiazinan-4-yl)-3-methyl-1-oxobutan-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-N-[(2S)-1-(1,1-dioxo-1,4-thiazinan-4-yl)-3-methyl-1-oxobutan-2-yl]benzenesulfonamide
PubChem CID56520176
Molecular FormulaC15H21BrN2O5S2
Molecular Weight453.38 g/mol
Exact Mass452.01
IUPAC Name4-bromo-N-[(2S)-1-(1,1-dioxo-1,4-thiazinan-4-yl)-3-methyl-1-oxobutan-2-yl]benzenesulfonamide
SMILESCC(C)[C@H](NS(=O)(=O)c1ccc(Br)cc1)C(=O)N1CCS(=O)(=O)CC1
InChIInChI=1S/C15H21BrN2O5S2/c1-11(2)14(15(19)18-7-9-24(20,21)10-8-18)17-25(22,23)13-5-3-12(16)4-6-13/h3-6,11,14,17H,7-10H2,1-2H3/t14-/m0/s1
InChIKeyMLGODNQFCPPMPK-AWEZNQCLSA-N
XLogP1.01
TPSA100.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.38
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-bromo-N-[(2S)-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]benzenesulfonamide
CID 27670291
4-methyl-N-[(2S)-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]benzenesulfonamide
CID 27670347
N-[(2R)-1-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxopropan-2-yl]benzenesulfonamide
CID 95276198
(2S)-2-[(4-bromophenyl)sulfonylamino]-3-methylbutanoate
CID 6933555
N-[1-(1,1-dioxo-1,4-thiazinan-4-yl)-4-methyl-1-oxopentan-2-yl]-4-methylbenzenesulfonamide
CID 155168701
4-methoxy-N-[(2S)-1-[4-(4-methoxybenzoyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]benzenesulfonamide
CID 38047743
N-[(2S)-1-(2-acetylhydrazinyl)-3-methyl-1-oxobutan-2-yl]-4-bromobenzenesulfonamide
CID 9166071
(2S)-N-[2-(azepan-1-yl)ethyl]-2-[(4-bromophenyl)sulfonylamino]-3-methylbutanamide
CID 46482120
tert-butyl 2-[(4-bromophenyl)sulfonylamino]-3-methylbutanoate
CID 54389295
N-[(2S)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-methylbenzenesulfonamide
CID 24537444
3-chloro-4-methyl-N-[(2S)-3-methyl-1-oxo-1-piperidin-1-ylbutan-2-yl]benzenesulfonamide
CID 110349136
(2R)-N-(4-bromophenyl)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanamide
CID 1274947

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(2S)-1-(1,1-dioxo-1,4-thiazinan-4-yl)-3-methyl-1-oxobutan-2-yl]benzenesulfonamide?
The IUPAC name of 4-bromo-N-[(2S)-1-(1,1-dioxo-1,4-thiazinan-4-yl)-3-methyl-1-oxobutan-2-yl]benzenesulfonamide (CID 56520176) is 4-bromo-N-[(2S)-1-(1,1-dioxo-1,4-thiazinan-4-yl)-3-methyl-1-oxobutan-2-yl]benzenesulfonamide.
What is the SMILES notation for 4-bromo-N-[(2S)-1-(1,1-dioxo-1,4-thiazinan-4-yl)-3-methyl-1-oxobutan-2-yl]benzenesulfonamide?
The canonical SMILES for 4-bromo-N-[(2S)-1-(1,1-dioxo-1,4-thiazinan-4-yl)-3-methyl-1-oxobutan-2-yl]benzenesulfonamide is CC(C)[C@H](NS(=O)(=O)c1ccc(Br)cc1)C(=O)N1CCS(=O)(=O)CC1.
What is the InChIKey of 4-bromo-N-[(2S)-1-(1,1-dioxo-1,4-thiazinan-4-yl)-3-methyl-1-oxobutan-2-yl]benzenesulfonamide?
The InChIKey is MLGODNQFCPPMPK-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H21BrN2O5S2/c1-11(2)14(15(19)18-7-9-24(20,21)10-8-18)17-25(22,23)13-5-3-12(16)4-6-13/h3-6,11,14,17H,7-10H2,1-2H3/t14-/m0/s1.
What are the key properties of 4-bromo-N-[(2S)-1-(1,1-dioxo-1,4-thiazinan-4-yl)-3-methyl-1-oxobutan-2-yl]benzenesulfonamide?
4-bromo-N-[(2S)-1-(1,1-dioxo-1,4-thiazinan-4-yl)-3-methyl-1-oxobutan-2-yl]benzenesulfonamide has a molecular weight of 453.38 g/mol, XLogP of 1.01, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(2S)-1-(1,1-dioxo-1,4-thiazinan-4-yl)-3-methyl-1-oxobutan-2-yl]benzenesulfonamide is sourced from PubChem (CID 56520176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).