2-bromo-N,3-dimethyl-5-[(propan-2-ylamino)methyl]-N-prop-2-enylbenzenesulfonamide

C15H23BrN2O2S — CID 114365624

IUPAC2-bromo-N,3-dimethyl-5-[(propan-2-ylamino)methyl]-N-prop-2-enylbenzenesulfonamide
SMILESC=CCN(C)S(=O)(=O)c1cc(CNC(C)C)cc(C)c1Br
InChIInChI=1S/C15H23BrN2O2S/c1-6-7-18(5)21(19,20)14-9-13(10-17-11(2)3)8-12(4)15(14)16/h6,8-9,11,17H,1,7,10H2,2-5H3
InChIKeyTXYMVJINMINEIK-UHFFFAOYSA-N
MW375.33 g/mol
LogP3.06
Rot. Bonds7

About 2-bromo-N,3-dimethyl-5-[(propan-2-ylamino)methyl]-N-prop-2-enylbenzenesulfonamide

2-bromo-N,3-dimethyl-5-[(propan-2-ylamino)methyl]-N-prop-2-enylbenzenesulfonamide (PubChem CID 114365624) has the molecular formula C15H23BrN2O2S and a molecular weight of 375.33 g/mol. Its IUPAC name is 2-bromo-N,3-dimethyl-5-[(propan-2-ylamino)methyl]-N-prop-2-enylbenzenesulfonamide.

Molecular Properties

Compound Name2-bromo-N,3-dimethyl-5-[(propan-2-ylamino)methyl]-N-prop-2-enylbenzenesulfonamide
PubChem CID114365624
Molecular FormulaC15H23BrN2O2S
Molecular Weight375.33 g/mol
Exact Mass374.07
IUPAC Name2-bromo-N,3-dimethyl-5-[(propan-2-ylamino)methyl]-N-prop-2-enylbenzenesulfonamide
SMILESC=CCN(C)S(=O)(=O)c1cc(CNC(C)C)cc(C)c1Br
InChIInChI=1S/C15H23BrN2O2S/c1-6-7-18(5)21(19,20)14-9-13(10-17-11(2)3)8-12(4)15(14)16/h6,8-9,11,17H,1,7,10H2,2-5H3
InChIKeyTXYMVJINMINEIK-UHFFFAOYSA-N
XLogP3.06
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.33
LogP ≤ 53.06
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-N,N-diethyl-3-methyl-5-[(propan-2-ylamino)methyl]benzenesulfonamide
CID 114363768
2-bromo-5-(hydroxymethyl)-3-methyl-N-propan-2-yl-N-prop-2-enylbenzenesulfonamide
CID 114363269
2-bromo-5-(ethylaminomethyl)-N,3-dimethyl-N-propan-2-ylbenzenesulfonamide
CID 114363935
5-(aminomethyl)-2-bromo-3-methyl-N,N-bis(prop-2-enyl)benzenesulfonamide
CID 114363734
2-bromo-N-(cyclobutylmethyl)-N,3-dimethyl-5-(methylaminomethyl)benzenesulfonamide
CID 114365049
2-bromo-N-butan-2-yl-N,3-dimethyl-5-(methylaminomethyl)benzenesulfonamide
CID 114364120
2-bromo-5-(ethylaminomethyl)-N,3-dimethyl-N-(2-methylprop-2-enyl)benzenesulfonamide
CID 114365770
2-bromo-N-ethyl-5-(hydroxymethyl)-3-methyl-N-prop-2-enylbenzenesulfonamide
CID 114363266
5-(aminomethyl)-2-bromo-N,3-dimethyl-N-(3-methylbutyl)benzenesulfonamide
CID 114364538
2-bromo-N-(1-methoxypropan-2-yl)-N,3-dimethyl-5-(methylaminomethyl)benzenesulfonamide
CID 114364602
2-bromo-3-methyl-5-(methylaminomethyl)-N-propan-2-yl-N-propylbenzenesulfonamide
CID 114364095
2-bromo-5-(chloromethyl)-N-(cyclopentylmethyl)-N,3-dimethylbenzenesulfonamide
CID 114363627

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N,3-dimethyl-5-[(propan-2-ylamino)methyl]-N-prop-2-enylbenzenesulfonamide?
The IUPAC name of 2-bromo-N,3-dimethyl-5-[(propan-2-ylamino)methyl]-N-prop-2-enylbenzenesulfonamide (CID 114365624) is 2-bromo-N,3-dimethyl-5-[(propan-2-ylamino)methyl]-N-prop-2-enylbenzenesulfonamide.
What is the SMILES notation for 2-bromo-N,3-dimethyl-5-[(propan-2-ylamino)methyl]-N-prop-2-enylbenzenesulfonamide?
The canonical SMILES for 2-bromo-N,3-dimethyl-5-[(propan-2-ylamino)methyl]-N-prop-2-enylbenzenesulfonamide is C=CCN(C)S(=O)(=O)c1cc(CNC(C)C)cc(C)c1Br.
What is the InChIKey of 2-bromo-N,3-dimethyl-5-[(propan-2-ylamino)methyl]-N-prop-2-enylbenzenesulfonamide?
The InChIKey is TXYMVJINMINEIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23BrN2O2S/c1-6-7-18(5)21(19,20)14-9-13(10-17-11(2)3)8-12(4)15(14)16/h6,8-9,11,17H,1,7,10H2,2-5H3.
What are the key properties of 2-bromo-N,3-dimethyl-5-[(propan-2-ylamino)methyl]-N-prop-2-enylbenzenesulfonamide?
2-bromo-N,3-dimethyl-5-[(propan-2-ylamino)methyl]-N-prop-2-enylbenzenesulfonamide has a molecular weight of 375.33 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 2-bromo-N,3-dimethyl-5-[(propan-2-ylamino)methyl]-N-prop-2-enylbenzenesulfonamide is sourced from PubChem (CID 114365624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).