2-bromo-N,N-bis(2-methoxyethyl)-4-methylbenzenesulfonamide

C13H20BrNO4S — CID 51979773

IUPAC2-bromo-N,N-bis(2-methoxyethyl)-4-methylbenzenesulfonamide
SMILESCOCCN(CCOC)S(=O)(=O)c1ccc(C)cc1Br
InChIInChI=1S/C13H20BrNO4S/c1-11-4-5-13(12(14)10-11)20(16,17)15(6-8-18-2)7-9-19-3/h4-5,10H,6-9H2,1-3H3
InChIKeyJYRGSQFFNZRPDC-UHFFFAOYSA-N
MW366.28 g/mol
LogP2.04
Rot. Bonds8

About 2-bromo-N,N-bis(2-methoxyethyl)-4-methylbenzenesulfonamide

2-bromo-N,N-bis(2-methoxyethyl)-4-methylbenzenesulfonamide (PubChem CID 51979773) has the molecular formula C13H20BrNO4S and a molecular weight of 366.28 g/mol. Its IUPAC name is 2-bromo-N,N-bis(2-methoxyethyl)-4-methylbenzenesulfonamide.

Molecular Properties

Compound Name2-bromo-N,N-bis(2-methoxyethyl)-4-methylbenzenesulfonamide
PubChem CID51979773
Molecular FormulaC13H20BrNO4S
Molecular Weight366.28 g/mol
Exact Mass365.03
IUPAC Name2-bromo-N,N-bis(2-methoxyethyl)-4-methylbenzenesulfonamide
SMILESCOCCN(CCOC)S(=O)(=O)c1ccc(C)cc1Br
InChIInChI=1S/C13H20BrNO4S/c1-11-4-5-13(12(14)10-11)20(16,17)15(6-8-18-2)7-9-19-3/h4-5,10H,6-9H2,1-3H3
InChIKeyJYRGSQFFNZRPDC-UHFFFAOYSA-N
XLogP2.04
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.28
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 61060749
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CID 51979953
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CID 54942045
CID 54942045

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N,N-bis(2-methoxyethyl)-4-methylbenzenesulfonamide?
The IUPAC name of 2-bromo-N,N-bis(2-methoxyethyl)-4-methylbenzenesulfonamide (CID 51979773) is 2-bromo-N,N-bis(2-methoxyethyl)-4-methylbenzenesulfonamide.
What is the SMILES notation for 2-bromo-N,N-bis(2-methoxyethyl)-4-methylbenzenesulfonamide?
The canonical SMILES for 2-bromo-N,N-bis(2-methoxyethyl)-4-methylbenzenesulfonamide is COCCN(CCOC)S(=O)(=O)c1ccc(C)cc1Br.
What is the InChIKey of 2-bromo-N,N-bis(2-methoxyethyl)-4-methylbenzenesulfonamide?
The InChIKey is JYRGSQFFNZRPDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrNO4S/c1-11-4-5-13(12(14)10-11)20(16,17)15(6-8-18-2)7-9-19-3/h4-5,10H,6-9H2,1-3H3.
What are the key properties of 2-bromo-N,N-bis(2-methoxyethyl)-4-methylbenzenesulfonamide?
2-bromo-N,N-bis(2-methoxyethyl)-4-methylbenzenesulfonamide has a molecular weight of 366.28 g/mol, XLogP of 2.04, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N,N-bis(2-methoxyethyl)-4-methylbenzenesulfonamide is sourced from PubChem (CID 51979773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).