2,5-dibromo-N-(2-cyclopropyl-2-hydroxyethyl)-4-methylbenzenesulfonamide

C12H15Br2NO3S — CID 81327832

IUPAC2,5-dibromo-N-(2-cyclopropyl-2-hydroxyethyl)-4-methylbenzenesulfonamide
SMILESCc1cc(Br)c(S(=O)(=O)NCC(O)C2CC2)cc1Br
InChIInChI=1S/C12H15Br2NO3S/c1-7-4-10(14)12(5-9(7)13)19(17,18)15-6-11(16)8-2-3-8/h4-5,8,11,15-16H,2-3,6H2,1H3
InChIKeyBSIYPLKOUGXWEN-UHFFFAOYSA-N
MW413.13 g/mol
LogP2.57
Rot. Bonds5

About 2,5-dibromo-N-(2-cyclopropyl-2-hydroxyethyl)-4-methylbenzenesulfonamide

2,5-dibromo-N-(2-cyclopropyl-2-hydroxyethyl)-4-methylbenzenesulfonamide (PubChem CID 81327832) has the molecular formula C12H15Br2NO3S and a molecular weight of 413.13 g/mol. Its IUPAC name is 2,5-dibromo-N-(2-cyclopropyl-2-hydroxyethyl)-4-methylbenzenesulfonamide.

Molecular Properties

Compound Name2,5-dibromo-N-(2-cyclopropyl-2-hydroxyethyl)-4-methylbenzenesulfonamide
PubChem CID81327832
Molecular FormulaC12H15Br2NO3S
Molecular Weight413.13 g/mol
Exact Mass410.91
IUPAC Name2,5-dibromo-N-(2-cyclopropyl-2-hydroxyethyl)-4-methylbenzenesulfonamide
SMILESCc1cc(Br)c(S(=O)(=O)NCC(O)C2CC2)cc1Br
InChIInChI=1S/C12H15Br2NO3S/c1-7-4-10(14)12(5-9(7)13)19(17,18)15-6-11(16)8-2-3-8/h4-5,8,11,15-16H,2-3,6H2,1H3
InChIKeyBSIYPLKOUGXWEN-UHFFFAOYSA-N
XLogP2.57
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.13
LogP ≤ 52.57
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
5-bromo-N-[(2S)-2-hydroxypropyl]-2,4-dimethylbenzenesulfonamide
CID 51860913
5-amino-2-bromo-N-(2-cyclopropyl-2-hydroxyethyl)benzenesulfonamide
CID 65206649
2,5-dibromo-N-(2-hydroxypentyl)-4-methylbenzenesulfonamide
CID 115754515
4-bromo-3-[(2-cyclopropyl-2-hydroxyethyl)sulfamoyl]-5-methylbenzoic acid
CID 114362436
2,5-dibromo-N-(2,3-dimethylbutyl)-4-methylbenzenesulfonamide
CID 81424081
2,5-dibromo-N-[2-(dimethylamino)propyl]-4-methylbenzenesulfonamide
CID 80708425
2,5-dibromo-N-(3-chloro-2-methylpropyl)-4-methylbenzenesulfonamide
CID 81327843
2,5-dibromo-N-[(2-hydroxycyclohexyl)methyl]-4-methylbenzenesulfonamide
CID 81319336
2,5-dibromo-N-[2-(cyclopropylamino)ethyl]-4-methylbenzenesulfonamide
CID 81326640
5-amino-4-bromo-N-(2-cyclopropylpropyl)-2-methylbenzenesulfonamide
CID 114626150
N-[4-[(2-amino-2-cyclopropylethyl)sulfamoyl]-2-bromo-5-methylphenyl]acetamide
CID 120582490

Frequently Asked Questions

What is the IUPAC name of 2,5-dibromo-N-(2-cyclopropyl-2-hydroxyethyl)-4-methylbenzenesulfonamide?
The IUPAC name of 2,5-dibromo-N-(2-cyclopropyl-2-hydroxyethyl)-4-methylbenzenesulfonamide (CID 81327832) is 2,5-dibromo-N-(2-cyclopropyl-2-hydroxyethyl)-4-methylbenzenesulfonamide.
What is the SMILES notation for 2,5-dibromo-N-(2-cyclopropyl-2-hydroxyethyl)-4-methylbenzenesulfonamide?
The canonical SMILES for 2,5-dibromo-N-(2-cyclopropyl-2-hydroxyethyl)-4-methylbenzenesulfonamide is Cc1cc(Br)c(S(=O)(=O)NCC(O)C2CC2)cc1Br.
What is the InChIKey of 2,5-dibromo-N-(2-cyclopropyl-2-hydroxyethyl)-4-methylbenzenesulfonamide?
The InChIKey is BSIYPLKOUGXWEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15Br2NO3S/c1-7-4-10(14)12(5-9(7)13)19(17,18)15-6-11(16)8-2-3-8/h4-5,8,11,15-16H,2-3,6H2,1H3.
What are the key properties of 2,5-dibromo-N-(2-cyclopropyl-2-hydroxyethyl)-4-methylbenzenesulfonamide?
2,5-dibromo-N-(2-cyclopropyl-2-hydroxyethyl)-4-methylbenzenesulfonamide has a molecular weight of 413.13 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-(2-cyclopropyl-2-hydroxyethyl)-4-methylbenzenesulfonamide is sourced from PubChem (CID 81327832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).