3-bromo-N-butyl-N-ethyl-5-(hydroxymethyl)-2-methylbenzenesulfonamide

C14H22BrNO3S — CID 81488713

IUPAC3-bromo-N-butyl-N-ethyl-5-(hydroxymethyl)-2-methylbenzenesulfonamide
SMILESCCCCN(CC)S(=O)(=O)c1cc(CO)cc(Br)c1C
InChIInChI=1S/C14H22BrNO3S/c1-4-6-7-16(5-2)20(18,19)14-9-12(10-17)8-13(15)11(14)3/h8-9,17H,4-7,10H2,1-3H3
InChIKeyDRCQTZJPQBJLNK-UHFFFAOYSA-N
MW364.31 g/mol
LogP3.06
Rot. Bonds7

About 3-bromo-N-butyl-N-ethyl-5-(hydroxymethyl)-2-methylbenzenesulfonamide

3-bromo-N-butyl-N-ethyl-5-(hydroxymethyl)-2-methylbenzenesulfonamide (PubChem CID 81488713) has the molecular formula C14H22BrNO3S and a molecular weight of 364.31 g/mol. Its IUPAC name is 3-bromo-N-butyl-N-ethyl-5-(hydroxymethyl)-2-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-bromo-N-butyl-N-ethyl-5-(hydroxymethyl)-2-methylbenzenesulfonamide
PubChem CID81488713
Molecular FormulaC14H22BrNO3S
Molecular Weight364.31 g/mol
Exact Mass363.05
IUPAC Name3-bromo-N-butyl-N-ethyl-5-(hydroxymethyl)-2-methylbenzenesulfonamide
SMILESCCCCN(CC)S(=O)(=O)c1cc(CO)cc(Br)c1C
InChIInChI=1S/C14H22BrNO3S/c1-4-6-7-16(5-2)20(18,19)14-9-12(10-17)8-13(15)11(14)3/h8-9,17H,4-7,10H2,1-3H3
InChIKeyDRCQTZJPQBJLNK-UHFFFAOYSA-N
XLogP3.06
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.31
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-bromo-N-butyl-5-(chloromethyl)-N,2-dimethylbenzenesulfonamide
CID 81488575
3-bromo-5-(hydroxymethyl)-2-methylbenzenesulfonamide
CID 81488124
3-bromo-5-(hydroxymethyl)-N,2-dimethyl-N-(3-methylbutyl)benzenesulfonamide
CID 81488572
2-bromo-N-ethyl-N-(2-hydroxyethyl)-4-methylbenzenesulfonamide
CID 54878608
3-bromo-5-(chloromethyl)-N-(cyclobutylmethyl)-N-ethyl-2-methylbenzenesulfonamide
CID 107402760
3-bromo-N-heptan-2-yl-5-(hydroxymethyl)-2-methylbenzenesulfonamide
CID 81480451
3-bromo-5-(chloromethyl)-N-ethyl-N,2-dimethylbenzenesulfonamide
CID 81488356
2-bromo-N-ethyl-N-(3-hydroxypropyl)benzenesulfonamide
CID 115755429
2-bromo-N-ethyl-N-(2-hydroxyethyl)benzenesulfonamide
CID 60957937
3-bromo-N-cyclopropyl-5-(hydroxymethyl)-N-(2-methoxyethyl)-2-methylbenzenesulfonamide
CID 81480450
2-bromo-N-ethyl-5-(hydroxymethyl)-3-methyl-N-prop-2-ynylbenzenesulfonamide
CID 114363261
2-bromo-N-ethyl-5-(hydroxymethyl)-3-methyl-N-prop-2-enylbenzenesulfonamide
CID 114363266

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-butyl-N-ethyl-5-(hydroxymethyl)-2-methylbenzenesulfonamide?
The IUPAC name of 3-bromo-N-butyl-N-ethyl-5-(hydroxymethyl)-2-methylbenzenesulfonamide (CID 81488713) is 3-bromo-N-butyl-N-ethyl-5-(hydroxymethyl)-2-methylbenzenesulfonamide.
What is the SMILES notation for 3-bromo-N-butyl-N-ethyl-5-(hydroxymethyl)-2-methylbenzenesulfonamide?
The canonical SMILES for 3-bromo-N-butyl-N-ethyl-5-(hydroxymethyl)-2-methylbenzenesulfonamide is CCCCN(CC)S(=O)(=O)c1cc(CO)cc(Br)c1C.
What is the InChIKey of 3-bromo-N-butyl-N-ethyl-5-(hydroxymethyl)-2-methylbenzenesulfonamide?
The InChIKey is DRCQTZJPQBJLNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrNO3S/c1-4-6-7-16(5-2)20(18,19)14-9-12(10-17)8-13(15)11(14)3/h8-9,17H,4-7,10H2,1-3H3.
What are the key properties of 3-bromo-N-butyl-N-ethyl-5-(hydroxymethyl)-2-methylbenzenesulfonamide?
3-bromo-N-butyl-N-ethyl-5-(hydroxymethyl)-2-methylbenzenesulfonamide has a molecular weight of 364.31 g/mol, XLogP of 3.06, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-butyl-N-ethyl-5-(hydroxymethyl)-2-methylbenzenesulfonamide is sourced from PubChem (CID 81488713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).