5-(aminomethyl)-2-bromo-3-methyl-N,N-bis(prop-2-enyl)benzenesulfonamide

C14H19BrN2O2S — CID 114363734

IUPAC5-(aminomethyl)-2-bromo-3-methyl-N,N-bis(prop-2-enyl)benzenesulfonamide
SMILESC=CCN(CC=C)S(=O)(=O)c1cc(CN)cc(C)c1Br
InChIInChI=1S/C14H19BrN2O2S/c1-4-6-17(7-5-2)20(18,19)13-9-12(10-16)8-11(3)14(13)15/h4-5,8-9H,1-2,6-7,10,16H2,3H3
InChIKeyFFRXFUSXNCESDR-UHFFFAOYSA-N
MW359.29 g/mol
LogP2.58
Rot. Bonds7

About 5-(aminomethyl)-2-bromo-3-methyl-N,N-bis(prop-2-enyl)benzenesulfonamide

5-(aminomethyl)-2-bromo-3-methyl-N,N-bis(prop-2-enyl)benzenesulfonamide (PubChem CID 114363734) has the molecular formula C14H19BrN2O2S and a molecular weight of 359.29 g/mol. Its IUPAC name is 5-(aminomethyl)-2-bromo-3-methyl-N,N-bis(prop-2-enyl)benzenesulfonamide.

Molecular Properties

Compound Name5-(aminomethyl)-2-bromo-3-methyl-N,N-bis(prop-2-enyl)benzenesulfonamide
PubChem CID114363734
Molecular FormulaC14H19BrN2O2S
Molecular Weight359.29 g/mol
Exact Mass358.04
IUPAC Name5-(aminomethyl)-2-bromo-3-methyl-N,N-bis(prop-2-enyl)benzenesulfonamide
SMILESC=CCN(CC=C)S(=O)(=O)c1cc(CN)cc(C)c1Br
InChIInChI=1S/C14H19BrN2O2S/c1-4-6-17(7-5-2)20(18,19)13-9-12(10-16)8-11(3)14(13)15/h4-5,8-9H,1-2,6-7,10,16H2,3H3
InChIKeyFFRXFUSXNCESDR-UHFFFAOYSA-N
XLogP2.58
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.29
LogP ≤ 52.58
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-ethyl-5-(hydroxymethyl)-3-methyl-N-prop-2-enylbenzenesulfonamide
CID 114363266
5-(aminomethyl)-2-bromo-N-ethyl-3-methyl-N-(2-methylpropyl)benzenesulfonamide
CID 114364129
2-bromo-5-(hydroxymethyl)-3-methyl-N-propan-2-yl-N-prop-2-enylbenzenesulfonamide
CID 114363269
5-(aminomethyl)-2-bromo-N,3-dimethyl-N-phenylbenzenesulfonamide
CID 114363791
5-(aminomethyl)-2-bromo-N,3-dimethyl-N-(3-methylbutyl)benzenesulfonamide
CID 114364538
2-bromo-N,3-dimethyl-5-[(propan-2-ylamino)methyl]-N-prop-2-enylbenzenesulfonamide
CID 114365624
5-(aminomethyl)-2-bromo-N,3-dimethyl-N-(oxan-4-yl)benzenesulfonamide
CID 114364238
3-(aminomethyl)-5-chloro-2-methyl-N,N-bis(prop-2-enyl)benzenesulfonamide
CID 82885435
2-bromo-5-(chloromethyl)-3-methyl-N,N-dipropylbenzenesulfonamide
CID 114363367
2,3,5,6-tetramethyl-N,N-bis(prop-2-enyl)benzenesulfonamide
CID 19682221
5-(aminomethyl)-2-bromo-3-methyl-N-[2-[methyl(propan-2-yl)amino]ethyl]benzenesulfonamide
CID 106055720
2,5-dibromo-N,N-bis(prop-2-enyl)benzenesulfonamide
CID 51888305

Frequently Asked Questions

What is the IUPAC name of 5-(aminomethyl)-2-bromo-3-methyl-N,N-bis(prop-2-enyl)benzenesulfonamide?
The IUPAC name of 5-(aminomethyl)-2-bromo-3-methyl-N,N-bis(prop-2-enyl)benzenesulfonamide (CID 114363734) is 5-(aminomethyl)-2-bromo-3-methyl-N,N-bis(prop-2-enyl)benzenesulfonamide.
What is the SMILES notation for 5-(aminomethyl)-2-bromo-3-methyl-N,N-bis(prop-2-enyl)benzenesulfonamide?
The canonical SMILES for 5-(aminomethyl)-2-bromo-3-methyl-N,N-bis(prop-2-enyl)benzenesulfonamide is C=CCN(CC=C)S(=O)(=O)c1cc(CN)cc(C)c1Br.
What is the InChIKey of 5-(aminomethyl)-2-bromo-3-methyl-N,N-bis(prop-2-enyl)benzenesulfonamide?
The InChIKey is FFRXFUSXNCESDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O2S/c1-4-6-17(7-5-2)20(18,19)13-9-12(10-16)8-11(3)14(13)15/h4-5,8-9H,1-2,6-7,10,16H2,3H3.
What are the key properties of 5-(aminomethyl)-2-bromo-3-methyl-N,N-bis(prop-2-enyl)benzenesulfonamide?
5-(aminomethyl)-2-bromo-3-methyl-N,N-bis(prop-2-enyl)benzenesulfonamide has a molecular weight of 359.29 g/mol, XLogP of 2.58, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(aminomethyl)-2-bromo-3-methyl-N,N-bis(prop-2-enyl)benzenesulfonamide is sourced from PubChem (CID 114363734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).