2-bromo-N-[(2S)-1-hydroxybutan-2-yl]-4-methylbenzenesulfonamide

C11H16BrNO3S — CID 93084038

IUPAC2-bromo-N-[(2S)-1-hydroxybutan-2-yl]-4-methylbenzenesulfonamide
SMILESCC[C@@H](CO)NS(=O)(=O)c1ccc(C)cc1Br
InChIInChI=1S/C11H16BrNO3S/c1-3-9(7-14)13-17(15,16)11-5-4-8(2)6-10(11)12/h4-6,9,13-14H,3,7H2,1-2H3/t9-/m0/s1
InChIKeyRGZMUTGPGSAOBY-VIFPVBQESA-N
MW322.22 g/mol
LogP1.81
Rot. Bonds5

About 2-bromo-N-[(2S)-1-hydroxybutan-2-yl]-4-methylbenzenesulfonamide

2-bromo-N-[(2S)-1-hydroxybutan-2-yl]-4-methylbenzenesulfonamide (PubChem CID 93084038) has the molecular formula C11H16BrNO3S and a molecular weight of 322.22 g/mol. Its IUPAC name is 2-bromo-N-[(2S)-1-hydroxybutan-2-yl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound Name2-bromo-N-[(2S)-1-hydroxybutan-2-yl]-4-methylbenzenesulfonamide
PubChem CID93084038
Molecular FormulaC11H16BrNO3S
Molecular Weight322.22 g/mol
Exact Mass321.00
IUPAC Name2-bromo-N-[(2S)-1-hydroxybutan-2-yl]-4-methylbenzenesulfonamide
SMILESCC[C@@H](CO)NS(=O)(=O)c1ccc(C)cc1Br
InChIInChI=1S/C11H16BrNO3S/c1-3-9(7-14)13-17(15,16)11-5-4-8(2)6-10(11)12/h4-6,9,13-14H,3,7H2,1-2H3/t9-/m0/s1
InChIKeyRGZMUTGPGSAOBY-VIFPVBQESA-N
XLogP1.81
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.22
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-bromo-N-(1-hydroxybutan-2-yl)-4-methylbenzenesulfonamide
CID 43501641
2-amino-N-(1-hydroxybutan-2-yl)-4-methylbenzenesulfonamide
CID 43498596
2-bromo-N-hex-5-yn-3-yl-4-methylbenzenesulfonamide
CID 115650520
2,5-dibromo-N-[(2S)-1-hydroxybutan-2-yl]-4-methylbenzenesulfonamide
CID 104981937
2-[(2-bromo-4-methylphenyl)sulfonylamino]-3-hydroxypropanoic acid
CID 43132336
2,5-dibromo-N-[(2S)-1-hydroxybutan-2-yl]benzenesulfonamide
CID 51697632
4-bromo-2-chloro-N-(1-hydroxybutan-2-yl)benzenesulfonamide
CID 43501727
4-bromo-2,5-dichloro-N-[(2R)-1-hydroxybutan-2-yl]benzenesulfonamide
CID 97310075
4-fluoro-N-[(2S)-1-hydroxybutan-2-yl]-2-methylbenzenesulfonamide
CID 93084017
2-[(2-bromo-4-methylphenyl)sulfonylamino]-4-hydroxybutanoic acid
CID 61244418
N-[(2R)-1-aminopropan-2-yl]-2-bromo-4-methylbenzenesulfonamide
CID 104873294
2-bromo-N-(1-cyclohexylpropyl)-4-methylbenzenesulfonamide
CID 63421394

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[(2S)-1-hydroxybutan-2-yl]-4-methylbenzenesulfonamide?
The IUPAC name of 2-bromo-N-[(2S)-1-hydroxybutan-2-yl]-4-methylbenzenesulfonamide (CID 93084038) is 2-bromo-N-[(2S)-1-hydroxybutan-2-yl]-4-methylbenzenesulfonamide.
What is the SMILES notation for 2-bromo-N-[(2S)-1-hydroxybutan-2-yl]-4-methylbenzenesulfonamide?
The canonical SMILES for 2-bromo-N-[(2S)-1-hydroxybutan-2-yl]-4-methylbenzenesulfonamide is CC[C@@H](CO)NS(=O)(=O)c1ccc(C)cc1Br.
What is the InChIKey of 2-bromo-N-[(2S)-1-hydroxybutan-2-yl]-4-methylbenzenesulfonamide?
The InChIKey is RGZMUTGPGSAOBY-VIFPVBQESA-N. The full InChI is InChI=1S/C11H16BrNO3S/c1-3-9(7-14)13-17(15,16)11-5-4-8(2)6-10(11)12/h4-6,9,13-14H,3,7H2,1-2H3/t9-/m0/s1.
What are the key properties of 2-bromo-N-[(2S)-1-hydroxybutan-2-yl]-4-methylbenzenesulfonamide?
2-bromo-N-[(2S)-1-hydroxybutan-2-yl]-4-methylbenzenesulfonamide has a molecular weight of 322.22 g/mol, XLogP of 1.81, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[(2S)-1-hydroxybutan-2-yl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 93084038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).