4-bromo-2-chloro-N-(2-hydroxyethyl)-5-methylbenzenesulfonamide

C9H11BrClNO3S — CID 50876417

IUPAC4-bromo-2-chloro-N-(2-hydroxyethyl)-5-methylbenzenesulfonamide
SMILESCc1cc(S(=O)(=O)NCCO)c(Cl)cc1Br
InChIInChI=1S/C9H11BrClNO3S/c1-6-4-9(8(11)5-7(6)10)16(14,15)12-2-3-13/h4-5,12-13H,2-3H2,1H3
InChIKeyBTVVZWQNSAFAHR-UHFFFAOYSA-N
MW328.62 g/mol
LogP1.68
Rot. Bonds4

About 4-bromo-2-chloro-N-(2-hydroxyethyl)-5-methylbenzenesulfonamide

4-bromo-2-chloro-N-(2-hydroxyethyl)-5-methylbenzenesulfonamide (PubChem CID 50876417) has the molecular formula C9H11BrClNO3S and a molecular weight of 328.62 g/mol. Its IUPAC name is 4-bromo-2-chloro-N-(2-hydroxyethyl)-5-methylbenzenesulfonamide.

Molecular Properties

Compound Name4-bromo-2-chloro-N-(2-hydroxyethyl)-5-methylbenzenesulfonamide
PubChem CID50876417
Molecular FormulaC9H11BrClNO3S
Molecular Weight328.62 g/mol
Exact Mass326.93
IUPAC Name4-bromo-2-chloro-N-(2-hydroxyethyl)-5-methylbenzenesulfonamide
SMILESCc1cc(S(=O)(=O)NCCO)c(Cl)cc1Br
InChIInChI=1S/C9H11BrClNO3S/c1-6-4-9(8(11)5-7(6)10)16(14,15)12-2-3-13/h4-5,12-13H,2-3H2,1H3
InChIKeyBTVVZWQNSAFAHR-UHFFFAOYSA-N
XLogP1.68
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.62
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-chloro-N-(2-hydroxyethyl)-5-methylbenzenesulfonamide?
The IUPAC name of 4-bromo-2-chloro-N-(2-hydroxyethyl)-5-methylbenzenesulfonamide (CID 50876417) is 4-bromo-2-chloro-N-(2-hydroxyethyl)-5-methylbenzenesulfonamide.
What is the SMILES notation for 4-bromo-2-chloro-N-(2-hydroxyethyl)-5-methylbenzenesulfonamide?
The canonical SMILES for 4-bromo-2-chloro-N-(2-hydroxyethyl)-5-methylbenzenesulfonamide is Cc1cc(S(=O)(=O)NCCO)c(Cl)cc1Br.
What is the InChIKey of 4-bromo-2-chloro-N-(2-hydroxyethyl)-5-methylbenzenesulfonamide?
The InChIKey is BTVVZWQNSAFAHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrClNO3S/c1-6-4-9(8(11)5-7(6)10)16(14,15)12-2-3-13/h4-5,12-13H,2-3H2,1H3.
What are the key properties of 4-bromo-2-chloro-N-(2-hydroxyethyl)-5-methylbenzenesulfonamide?
4-bromo-2-chloro-N-(2-hydroxyethyl)-5-methylbenzenesulfonamide has a molecular weight of 328.62 g/mol, XLogP of 1.68, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-chloro-N-(2-hydroxyethyl)-5-methylbenzenesulfonamide is sourced from PubChem (CID 50876417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).