2-bromo-N-(2-hydroxyethyl)-4-methyl-N-propan-2-ylbenzenesulfonamide

C12H18BrNO3S — CID 43574659

IUPAC2-bromo-N-(2-hydroxyethyl)-4-methyl-N-propan-2-ylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(CCO)C(C)C)c(Br)c1
InChIInChI=1S/C12H18BrNO3S/c1-9(2)14(6-7-15)18(16,17)12-5-4-10(3)8-11(12)13/h4-5,8-9,15H,6-7H2,1-3H3
InChIKeyPOKUMPNMTJTDFA-UHFFFAOYSA-N
MW336.25 g/mol
LogP2.15
Rot. Bonds5

About 2-bromo-N-(2-hydroxyethyl)-4-methyl-N-propan-2-ylbenzenesulfonamide

2-bromo-N-(2-hydroxyethyl)-4-methyl-N-propan-2-ylbenzenesulfonamide (PubChem CID 43574659) has the molecular formula C12H18BrNO3S and a molecular weight of 336.25 g/mol. Its IUPAC name is 2-bromo-N-(2-hydroxyethyl)-4-methyl-N-propan-2-ylbenzenesulfonamide.

Molecular Properties

Compound Name2-bromo-N-(2-hydroxyethyl)-4-methyl-N-propan-2-ylbenzenesulfonamide
PubChem CID43574659
Molecular FormulaC12H18BrNO3S
Molecular Weight336.25 g/mol
Exact Mass335.02
IUPAC Name2-bromo-N-(2-hydroxyethyl)-4-methyl-N-propan-2-ylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(CCO)C(C)C)c(Br)c1
InChIInChI=1S/C12H18BrNO3S/c1-9(2)14(6-7-15)18(16,17)12-5-4-10(3)8-11(12)13/h4-5,8-9,15H,6-7H2,1-3H3
InChIKeyPOKUMPNMTJTDFA-UHFFFAOYSA-N
XLogP2.15
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.25
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-amino-2-bromo-N-(2-hydroxyethyl)-N-propan-2-ylbenzenesulfonamide
CID 43577739
2-bromo-N,N-bis(2-hydroxyethyl)-4-methylbenzenesulfonamide
CID 61217446
2-bromo-N-(2-hydroxyethyl)-N,4-dimethylbenzenesulfonamide
CID 60962319
2-bromo-N-ethyl-N-(2-hydroxyethyl)-4-methylbenzenesulfonamide
CID 54878608
2-bromo-4-methyl-N-propan-2-yl-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 61216605
N-(2-bromoethyl)-2,4-dimethyl-N-propan-2-ylbenzenesulfonamide
CID 80670731
2,5-dibromo-N-(2-hydroxyethyl)-N-propan-2-ylthiophene-3-sulfonamide
CID 43574662
5-bromo-N-(3-hydroxypropyl)-2-methyl-N-propan-2-ylbenzenesulfonamide
CID 61042574
2-bromo-N-(3,3-dimethylbutan-2-yl)-N,4-dimethylbenzenesulfonamide
CID 55029369
N-(2-aminoethyl)-2-bromo-N-ethyl-4-methylbenzenesulfonamide
CID 114231124
N-(3-hydroxypropyl)-4-methyl-N-propan-2-ylbenzenesulfonamide
CID 54916389
3-bromo-N-(2-hydroxyethyl)-N-propan-2-ylbenzenesulfonamide
CID 3702166

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(2-hydroxyethyl)-4-methyl-N-propan-2-ylbenzenesulfonamide?
The IUPAC name of 2-bromo-N-(2-hydroxyethyl)-4-methyl-N-propan-2-ylbenzenesulfonamide (CID 43574659) is 2-bromo-N-(2-hydroxyethyl)-4-methyl-N-propan-2-ylbenzenesulfonamide.
What is the SMILES notation for 2-bromo-N-(2-hydroxyethyl)-4-methyl-N-propan-2-ylbenzenesulfonamide?
The canonical SMILES for 2-bromo-N-(2-hydroxyethyl)-4-methyl-N-propan-2-ylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N(CCO)C(C)C)c(Br)c1.
What is the InChIKey of 2-bromo-N-(2-hydroxyethyl)-4-methyl-N-propan-2-ylbenzenesulfonamide?
The InChIKey is POKUMPNMTJTDFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrNO3S/c1-9(2)14(6-7-15)18(16,17)12-5-4-10(3)8-11(12)13/h4-5,8-9,15H,6-7H2,1-3H3.
What are the key properties of 2-bromo-N-(2-hydroxyethyl)-4-methyl-N-propan-2-ylbenzenesulfonamide?
2-bromo-N-(2-hydroxyethyl)-4-methyl-N-propan-2-ylbenzenesulfonamide has a molecular weight of 336.25 g/mol, XLogP of 2.15, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(2-hydroxyethyl)-4-methyl-N-propan-2-ylbenzenesulfonamide is sourced from PubChem (CID 43574659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).