2,5-dibromo-N-[(2S)-1-hydroxybutan-2-yl]-4-methylbenzenesulfonamide

C11H15Br2NO3S — CID 104981937

IUPAC2,5-dibromo-N-[(2S)-1-hydroxybutan-2-yl]-4-methylbenzenesulfonamide
SMILESCC[C@@H](CO)NS(=O)(=O)c1cc(Br)c(C)cc1Br
InChIInChI=1S/C11H15Br2NO3S/c1-3-8(6-15)14-18(16,17)11-5-9(12)7(2)4-10(11)13/h4-5,8,14-15H,3,6H2,1-2H3/t8-/m0/s1
InChIKeyLWDJHAJBMVUKBL-QMMMGPOBSA-N
MW401.12 g/mol
LogP2.57
Rot. Bonds5

About 2,5-dibromo-N-[(2S)-1-hydroxybutan-2-yl]-4-methylbenzenesulfonamide

2,5-dibromo-N-[(2S)-1-hydroxybutan-2-yl]-4-methylbenzenesulfonamide (PubChem CID 104981937) has the molecular formula C11H15Br2NO3S and a molecular weight of 401.12 g/mol. Its IUPAC name is 2,5-dibromo-N-[(2S)-1-hydroxybutan-2-yl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound Name2,5-dibromo-N-[(2S)-1-hydroxybutan-2-yl]-4-methylbenzenesulfonamide
PubChem CID104981937
Molecular FormulaC11H15Br2NO3S
Molecular Weight401.12 g/mol
Exact Mass398.91
IUPAC Name2,5-dibromo-N-[(2S)-1-hydroxybutan-2-yl]-4-methylbenzenesulfonamide
SMILESCC[C@@H](CO)NS(=O)(=O)c1cc(Br)c(C)cc1Br
InChIInChI=1S/C11H15Br2NO3S/c1-3-8(6-15)14-18(16,17)11-5-9(12)7(2)4-10(11)13/h4-5,8,14-15H,3,6H2,1-2H3/t8-/m0/s1
InChIKeyLWDJHAJBMVUKBL-QMMMGPOBSA-N
XLogP2.57
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.12
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-bromo-N-[(2R)-1-hydroxybutan-2-yl]-2-methoxy-4-methylbenzenesulfonamide
CID 42034401
5-bromo-N-[(2S)-1-hydroxybutan-2-yl]-2-methoxy-4-methylbenzenesulfonamide
CID 42034400
3-[(2,5-dibromo-4-methylphenyl)sulfonylamino]pentanethioamide
CID 81327479
2-bromo-N-[(2S)-1-hydroxybutan-2-yl]-4-methylbenzenesulfonamide
CID 93084038
2-bromo-N-(1-hydroxybutan-2-yl)-4-methylbenzenesulfonamide
CID 43501641
2,5-dibromo-N-(4-hydroxy-3-methylbutan-2-yl)-4-methylbenzenesulfonamide
CID 113318357
2,5-dibromo-N-[(2S)-1-hydroxybutan-2-yl]benzenesulfonamide
CID 51697632
(2R)-2-[(2,5-dibromo-4-methylphenyl)sulfonylamino]butanoic acid
CID 81327907
4-fluoro-N-[(2S)-1-hydroxybutan-2-yl]-2-methylbenzenesulfonamide
CID 93084017
5-amino-2-fluoro-N-[(2S)-1-hydroxybutan-2-yl]-4-methylbenzenesulfonamide
CID 107213678
4-bromo-2,5-dichloro-N-[(2R)-1-hydroxybutan-2-yl]benzenesulfonamide
CID 97310075
2,5-dibromo-N-(1-bromo-3-methoxypropan-2-yl)-4-methylbenzenesulfonamide
CID 106185015

Frequently Asked Questions

What is the IUPAC name of 2,5-dibromo-N-[(2S)-1-hydroxybutan-2-yl]-4-methylbenzenesulfonamide?
The IUPAC name of 2,5-dibromo-N-[(2S)-1-hydroxybutan-2-yl]-4-methylbenzenesulfonamide (CID 104981937) is 2,5-dibromo-N-[(2S)-1-hydroxybutan-2-yl]-4-methylbenzenesulfonamide.
What is the SMILES notation for 2,5-dibromo-N-[(2S)-1-hydroxybutan-2-yl]-4-methylbenzenesulfonamide?
The canonical SMILES for 2,5-dibromo-N-[(2S)-1-hydroxybutan-2-yl]-4-methylbenzenesulfonamide is CC[C@@H](CO)NS(=O)(=O)c1cc(Br)c(C)cc1Br.
What is the InChIKey of 2,5-dibromo-N-[(2S)-1-hydroxybutan-2-yl]-4-methylbenzenesulfonamide?
The InChIKey is LWDJHAJBMVUKBL-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H15Br2NO3S/c1-3-8(6-15)14-18(16,17)11-5-9(12)7(2)4-10(11)13/h4-5,8,14-15H,3,6H2,1-2H3/t8-/m0/s1.
What are the key properties of 2,5-dibromo-N-[(2S)-1-hydroxybutan-2-yl]-4-methylbenzenesulfonamide?
2,5-dibromo-N-[(2S)-1-hydroxybutan-2-yl]-4-methylbenzenesulfonamide has a molecular weight of 401.12 g/mol, XLogP of 2.57, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dibromo-N-[(2S)-1-hydroxybutan-2-yl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 104981937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).