5-bromo-N-[(2S)-2-hydroxypropyl]-2,4-dimethylbenzenesulfonamide

C11H16BrNO3S — CID 51860913

IUPAC5-bromo-N-[(2S)-2-hydroxypropyl]-2,4-dimethylbenzenesulfonamide
SMILESCc1cc(C)c(S(=O)(=O)NC[C@H](C)O)cc1Br
InChIInChI=1S/C11H16BrNO3S/c1-7-4-8(2)11(5-10(7)12)17(15,16)13-6-9(3)14/h4-5,9,13-14H,6H2,1-3H3/t9-/m0/s1
InChIKeyWWSOCRDITFXBBU-VIFPVBQESA-N
MW322.22 g/mol
LogP1.73
Rot. Bonds4

About 5-bromo-N-[(2S)-2-hydroxypropyl]-2,4-dimethylbenzenesulfonamide

5-bromo-N-[(2S)-2-hydroxypropyl]-2,4-dimethylbenzenesulfonamide (PubChem CID 51860913) has the molecular formula C11H16BrNO3S and a molecular weight of 322.22 g/mol. Its IUPAC name is 5-bromo-N-[(2S)-2-hydroxypropyl]-2,4-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name5-bromo-N-[(2S)-2-hydroxypropyl]-2,4-dimethylbenzenesulfonamide
PubChem CID51860913
Molecular FormulaC11H16BrNO3S
Molecular Weight322.22 g/mol
Exact Mass321.00
IUPAC Name5-bromo-N-[(2S)-2-hydroxypropyl]-2,4-dimethylbenzenesulfonamide
SMILESCc1cc(C)c(S(=O)(=O)NC[C@H](C)O)cc1Br
InChIInChI=1S/C11H16BrNO3S/c1-7-4-8(2)11(5-10(7)12)17(15,16)13-6-9(3)14/h4-5,9,13-14H,6H2,1-3H3/t9-/m0/s1
InChIKeyWWSOCRDITFXBBU-VIFPVBQESA-N
XLogP1.73
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.22
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2,5-dibromo-N-[(2S)-2-hydroxypropyl]-4-methylbenzenesulfonamide
CID 83030925
N-(2-hydroxypropyl)-2,4,5-trimethylbenzenesulfonamide
CID 43845575
5-bromo-N-[(2S)-2-hydroxypropyl]-2-methoxy-4-methylbenzenesulfonamide
CID 27262155
5-bromo-N-[(2S)-2-hydroxypropyl]-2-methylbenzenesulfonamide
CID 83029794
N-[(2S)-2-hydroxypropyl]-5-methoxy-2,4-dimethylbenzenesulfonamide
CID 39730608
2,5-dibromo-N-(2-cyclopropyl-2-hydroxyethyl)-4-methylbenzenesulfonamide
CID 81327832
4-chloro-N-(2-hydroxypropyl)-2,5-dimethylbenzenesulfonamide
CID 3465021
2,5-dibromo-N-(2,3-dimethylbutyl)-4-methylbenzenesulfonamide
CID 81424081
4-bromo-N-[(2S)-2-hydroxypropyl]-3-methylbenzenesulfonamide
CID 51681214
2,5-dibromo-N-(2-hydroxypentyl)-4-methylbenzenesulfonamide
CID 115754515
2,5-dibromo-N-[2-(dimethylamino)propyl]-4-methylbenzenesulfonamide
CID 80708425
2,5-dibromo-N-(3-chloro-2-methylpropyl)-4-methylbenzenesulfonamide
CID 81327843

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[(2S)-2-hydroxypropyl]-2,4-dimethylbenzenesulfonamide?
The IUPAC name of 5-bromo-N-[(2S)-2-hydroxypropyl]-2,4-dimethylbenzenesulfonamide (CID 51860913) is 5-bromo-N-[(2S)-2-hydroxypropyl]-2,4-dimethylbenzenesulfonamide.
What is the SMILES notation for 5-bromo-N-[(2S)-2-hydroxypropyl]-2,4-dimethylbenzenesulfonamide?
The canonical SMILES for 5-bromo-N-[(2S)-2-hydroxypropyl]-2,4-dimethylbenzenesulfonamide is Cc1cc(C)c(S(=O)(=O)NC[C@H](C)O)cc1Br.
What is the InChIKey of 5-bromo-N-[(2S)-2-hydroxypropyl]-2,4-dimethylbenzenesulfonamide?
The InChIKey is WWSOCRDITFXBBU-VIFPVBQESA-N. The full InChI is InChI=1S/C11H16BrNO3S/c1-7-4-8(2)11(5-10(7)12)17(15,16)13-6-9(3)14/h4-5,9,13-14H,6H2,1-3H3/t9-/m0/s1.
What are the key properties of 5-bromo-N-[(2S)-2-hydroxypropyl]-2,4-dimethylbenzenesulfonamide?
5-bromo-N-[(2S)-2-hydroxypropyl]-2,4-dimethylbenzenesulfonamide has a molecular weight of 322.22 g/mol, XLogP of 1.73, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[(2S)-2-hydroxypropyl]-2,4-dimethylbenzenesulfonamide is sourced from PubChem (CID 51860913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).