2-bromo-N-ethyl-5-(hydroxymethyl)-3-methyl-N-prop-2-enylbenzenesulfonamide

C13H18BrNO3S — CID 114363266

IUPAC2-bromo-N-ethyl-5-(hydroxymethyl)-3-methyl-N-prop-2-enylbenzenesulfonamide
SMILESC=CCN(CC)S(=O)(=O)c1cc(CO)cc(C)c1Br
InChIInChI=1S/C13H18BrNO3S/c1-4-6-15(5-2)19(17,18)12-8-11(9-16)7-10(3)13(12)14/h4,7-8,16H,1,5-6,9H2,2-3H3
InChIKeyPDZGQWWWHMNRDR-UHFFFAOYSA-N
MW348.26 g/mol
LogP2.45
Rot. Bonds6

About 2-bromo-N-ethyl-5-(hydroxymethyl)-3-methyl-N-prop-2-enylbenzenesulfonamide

2-bromo-N-ethyl-5-(hydroxymethyl)-3-methyl-N-prop-2-enylbenzenesulfonamide (PubChem CID 114363266) has the molecular formula C13H18BrNO3S and a molecular weight of 348.26 g/mol. Its IUPAC name is 2-bromo-N-ethyl-5-(hydroxymethyl)-3-methyl-N-prop-2-enylbenzenesulfonamide.

Molecular Properties

Compound Name2-bromo-N-ethyl-5-(hydroxymethyl)-3-methyl-N-prop-2-enylbenzenesulfonamide
PubChem CID114363266
Molecular FormulaC13H18BrNO3S
Molecular Weight348.26 g/mol
Exact Mass347.02
IUPAC Name2-bromo-N-ethyl-5-(hydroxymethyl)-3-methyl-N-prop-2-enylbenzenesulfonamide
SMILESC=CCN(CC)S(=O)(=O)c1cc(CO)cc(C)c1Br
InChIInChI=1S/C13H18BrNO3S/c1-4-6-15(5-2)19(17,18)12-8-11(9-16)7-10(3)13(12)14/h4,7-8,16H,1,5-6,9H2,2-3H3
InChIKeyPDZGQWWWHMNRDR-UHFFFAOYSA-N
XLogP2.45
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.26
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-bromo-5-(hydroxymethyl)-3-methyl-N-propan-2-yl-N-prop-2-enylbenzenesulfonamide
CID 114363269
5-(aminomethyl)-2-bromo-3-methyl-N,N-bis(prop-2-enyl)benzenesulfonamide
CID 114363734
2-bromo-N-ethyl-5-(hydroxymethyl)-3-methyl-N-prop-2-ynylbenzenesulfonamide
CID 114363261
2-bromo-5-(hydroxymethyl)-N,3-dimethyl-N-pentan-2-ylbenzenesulfonamide
CID 114362999
2-bromo-5-(chloromethyl)-3-methyl-N,N-dipropylbenzenesulfonamide
CID 114363367
5-(aminomethyl)-2-bromo-N-ethyl-3-methyl-N-(2-methylpropyl)benzenesulfonamide
CID 114364129
2-bromo-N,N-diethyl-3-methyl-5-[(propan-2-ylamino)methyl]benzenesulfonamide
CID 114363768
2-bromo-5-(chloromethyl)-N-(cyclopropylmethyl)-N-ethyl-3-methylbenzenesulfonamide
CID 114363633
3-bromo-N-butyl-N-ethyl-5-(hydroxymethyl)-2-methylbenzenesulfonamide
CID 81488713
4-bromo-N-ethyl-2-fluoro-N-prop-2-enylbenzenesulfonamide
CID 116528768
2-bromo-N,3-dimethyl-5-[(propan-2-ylamino)methyl]-N-prop-2-enylbenzenesulfonamide
CID 114365624
N-ethyl-4-fluoro-2,6-dimethyl-N-prop-2-enylbenzenesulfonamide
CID 107327365

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-ethyl-5-(hydroxymethyl)-3-methyl-N-prop-2-enylbenzenesulfonamide?
The IUPAC name of 2-bromo-N-ethyl-5-(hydroxymethyl)-3-methyl-N-prop-2-enylbenzenesulfonamide (CID 114363266) is 2-bromo-N-ethyl-5-(hydroxymethyl)-3-methyl-N-prop-2-enylbenzenesulfonamide.
What is the SMILES notation for 2-bromo-N-ethyl-5-(hydroxymethyl)-3-methyl-N-prop-2-enylbenzenesulfonamide?
The canonical SMILES for 2-bromo-N-ethyl-5-(hydroxymethyl)-3-methyl-N-prop-2-enylbenzenesulfonamide is C=CCN(CC)S(=O)(=O)c1cc(CO)cc(C)c1Br.
What is the InChIKey of 2-bromo-N-ethyl-5-(hydroxymethyl)-3-methyl-N-prop-2-enylbenzenesulfonamide?
The InChIKey is PDZGQWWWHMNRDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO3S/c1-4-6-15(5-2)19(17,18)12-8-11(9-16)7-10(3)13(12)14/h4,7-8,16H,1,5-6,9H2,2-3H3.
What are the key properties of 2-bromo-N-ethyl-5-(hydroxymethyl)-3-methyl-N-prop-2-enylbenzenesulfonamide?
2-bromo-N-ethyl-5-(hydroxymethyl)-3-methyl-N-prop-2-enylbenzenesulfonamide has a molecular weight of 348.26 g/mol, XLogP of 2.45, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-ethyl-5-(hydroxymethyl)-3-methyl-N-prop-2-enylbenzenesulfonamide is sourced from PubChem (CID 114363266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).